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Showing metabocard for (4-Carbamimidoylphenyl)methanesulfonyl fluoride (HMDB0243615)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 20:51:57 UTC
Update Date2021-09-26 22:50:46 UTC
HMDB IDHMDB0243615
Secondary Accession NumbersNone
Metabolite Identification
Common Name(4-Carbamimidoylphenyl)methanesulfonyl fluoride
Description(4-Carbamimidoylphenyl)methanesulfonyl fluoride, also known as p-apmsf, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on (4-Carbamimidoylphenyl)methanesulfonyl fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-carbamimidoylphenyl)methanesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Carbamimidoylphenyl)methanesulfonyl fluoride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)


  Mrv1652309102122522D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)

HMDB0243615
     RDKit          3D
(4-Carbamimidoylphenyl)methanesulfonyl fluoride
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.5390   -1.2961   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.2436    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.7758    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.1227   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.0925   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.9930   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.1330   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.3193   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.3508    0.4002 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3278   -1.8050    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.3887    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -0.0671    0.0084 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.1138   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.9954    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.3960   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    1.6672    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.6841    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.9921   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.7722   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -0.1823   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.4153   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    2.0182    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.8029    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)


  Mrv1652309102122522D          

 14 14  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243615

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=N)C1=CC=C(CS(F)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O2S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H3,10,11)

> <INCHI_KEY>
PMHUSCHKTSTQEP-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O2S

> <MOLECULAR_WEIGHT>
216.23

> <EXACT_MASS>
216.036876875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.74155473323762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-carbamimidoylphenyl)methanesulfonyl fluoride

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.3145643043333334

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.33058349026665

> <JCHEM_PKA_STRONGEST_BASIC>
11.480282673080268

> <JCHEM_POLAR_SURFACE_AREA>
84.01

> <JCHEM_REFRACTIVITY>
61.877100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-carbamimidoylphenyl)methanesulfonyl fluoride

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)

HMDB0243615
     RDKit          3D
(4-Carbamimidoylphenyl)methanesulfonyl fluoride
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.5390   -1.2961   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419   -0.2436    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441    0.7758    0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -0.1227   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.0925   -0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.9930   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    0.1330   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.3193   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -0.3508    0.4002 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3278   -1.8050    0.5041 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    0.3887    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -0.0671    0.0084 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064    1.1138   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471    0.9954    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5601   -1.3960   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460    1.6672    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.6841    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.9921   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0954   -1.7722   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9508   -0.1823   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616    1.4153   -1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028    2.0182    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3527    1.8029    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
  7 13  1  0
 13 14  2  0
 14  4  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.000   4.620   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.770   3.286   0.000  0.00  0.00           O+0
HETATM   11  F   UNK     0       0.770   5.954   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)

COMPND    HMDB0243615
HETATM    1  N1  UNL     1      -3.539  -1.296  -0.401  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.942  -0.244   0.022  1.00  0.00           C  
HETATM    3  N2  UNL     1      -3.644   0.776   0.716  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.502  -0.123  -0.235  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.810  -1.093  -0.901  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.542  -0.993  -1.149  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.204   0.133  -0.702  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.655   0.319  -0.927  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.625  -0.351   0.400  1.00  0.00           S  
HETATM   10  O1  UNL     1       3.328  -1.805   0.504  1.00  0.00           O  
HETATM   11  O2  UNL     1       3.368   0.389   1.687  1.00  0.00           O  
HETATM   12  F1  UNL     1       5.243  -0.067   0.008  1.00  0.00           F  
HETATM   13  C7  UNL     1       0.506   1.114  -0.029  1.00  0.00           C  
HETATM   14  C8  UNL     1      -0.847   0.995   0.210  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.560  -1.396  -0.226  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.946   1.667   0.268  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.902   0.684   1.740  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.336  -1.992  -1.259  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.095  -1.772  -1.684  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.951  -0.182  -1.856  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.862   1.415  -1.060  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.003   2.018   0.338  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.353   1.803   0.749  1.00  0.00           H  
CONECT    1    2    2   15
CONECT    2    3    4
CONECT    3   16   17
CONECT    4    5    5   14
CONECT    5    6   18
CONECT    6    7    7   19
CONECT    7    8   13
CONECT    8    9   20   21
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   13   14   14   22
CONECT   14   23
END
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SMILES for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)

NC(=N)C1=CC=C(CS(F)(=O)=O)C=C1
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INCHI for HMDB0243615 ((4-Carbamimidoylphenyl)methanesulfonyl fluoride)

InChI=1S/C8H9FN2O2S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H3,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(4-Carbamimidoylphenyl)methanesulphonyl fluorideGenerator
(4-Amidinophenyl)methanesulfonyl fluorideHMDB
(p-Amidinophenyl)methanesulfonyl fluorideHMDB
p-APMSFHMDB
Chemical FormulaC8H9FN2O2S
Average Molecular Weight216.23
Monoisotopic Molecular Weight216.036876875
IUPAC Name(4-carbamimidoylphenyl)methanesulfonyl fluoride
Traditional Name(4-carbamimidoylphenyl)methanesulfonyl fluoride
CAS Registry NumberNot Available
SMILES
NC(=N)C1=CC=C(CS(F)(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H9FN2O2S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H3,10,11)
InChI KeyPMHUSCHKTSTQEP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Sulfonyl halide
  • Sulfonyl fluoride
  • Amidine
  • Carboxylic acid amidine
  • Carboximidamide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.82ALOGPS
logP0.31ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)18.33ChemAxon
pKa (Strongest Basic)11.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.01 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity61.88 m³·mol⁻¹ChemAxon
Polarizability19.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+149.38430932474
DeepCCS[M-H]-147.030932474
DeepCCS[M-2H]-180.16130932474
DeepCCS[M+Na]+155.45130932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.632859911
AllCCS[M+NH4]+149.332859911
AllCCS[M+Na]+150.332859911
AllCCS[M-H]-141.432859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(4-Carbamimidoylphenyl)methanesulfonyl fluorideNC(=N)C1=CC=C(CS(F)(=O)=O)C=C13613.1Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluorideNC(=N)C1=CC=C(CS(F)(=O)=O)C=C11857.7Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluorideNC(=N)C1=CC=C(CS(F)(=O)=O)C=C12097.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(CS(=O)(=O)F)C=C12144.9Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(CS(=O)(=O)F)C=C11919.4Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(CS(=O)(=O)F)C=C12981.5Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TMS,isomer #2C[Si](C)(C)N=C(N)C1=CC=C(CS(=O)(=O)F)C=C12068.2Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TMS,isomer #2C[Si](C)(C)N=C(N)C1=CC=C(CS(=O)(=O)F)C=C11886.9Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TMS,isomer #2C[Si](C)(C)N=C(N)C1=CC=C(CS(=O)(=O)F)C=C13218.9Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TMS,isomer #1C[Si](C)(C)N(C(=N)C1=CC=C(CS(=O)(=O)F)C=C1)[Si](C)(C)C2156.8Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TMS,isomer #1C[Si](C)(C)N(C(=N)C1=CC=C(CS(=O)(=O)F)C=C1)[Si](C)(C)C2160.0Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TMS,isomer #1C[Si](C)(C)N(C(=N)C1=CC=C(CS(=O)(=O)F)C=C1)[Si](C)(C)C2850.1Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CS(=O)(=O)F)C=C12094.1Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CS(=O)(=O)F)C=C12040.1Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(CS(=O)(=O)F)C=C12762.1Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,3TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(CS(=O)(=O)F)C=C1)N([Si](C)(C)C)[Si](C)(C)C2116.3Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,3TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(CS(=O)(=O)F)C=C1)N([Si](C)(C)C)[Si](C)(C)C2270.6Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,3TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(CS(=O)(=O)F)C=C1)N([Si](C)(C)C)[Si](C)(C)C2477.0Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CS(=O)(=O)F)C=C12424.3Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CS(=O)(=O)F)C=C12181.5Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(CS(=O)(=O)F)C=C12964.8Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CS(=O)(=O)F)C=C12325.8Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CS(=O)(=O)F)C=C12142.2Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(CS(=O)(=O)F)C=C13224.6Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CS(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C2680.1Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CS(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C2627.6Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(CS(=O)(=O)F)C=C1)[Si](C)(C)C(C)(C)C2843.7Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CS(=O)(=O)F)C=C12648.2Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CS(=O)(=O)F)C=C12562.1Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(CS(=O)(=O)F)C=C12810.3Standard polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CS(=O)(=O)F)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2847.6Semi standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CS(=O)(=O)F)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2989.5Standard non polar33892256
(4-Carbamimidoylphenyl)methanesulfonyl fluoride,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C(C1=CC=C(CS(=O)(=O)F)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2693.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-3900000000-a500c1dff698c23900ea2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride 10V, Positive-QTOFsplash10-014i-0090000000-d7318a1de045011cc49d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride 20V, Positive-QTOFsplash10-014i-0190000000-ce67b6fbc5d96c070f6e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride 40V, Positive-QTOFsplash10-0udl-6900000000-720432acccf2b297de882021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride 10V, Negative-QTOFsplash10-014i-0090000000-354675c1abf0d1b5e8082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride 20V, Negative-QTOFsplash10-014i-0290000000-03d007f2043409f9b3fa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (4-Carbamimidoylphenyl)methanesulfonyl fluoride 40V, Negative-QTOFsplash10-00di-1900000000-1be5b87413aecde4b4432021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1656
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1719
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]