Mrv1652309112118362D
15 15 0 0 0 0 999 V2000
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 F 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
5 8 1 0 0 0 0
4 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
3 13 1 0 0 0 0
2 14 1 0 0 0 0
1 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0256259
> <DATABASE_NAME>
hmdb
> <SMILES>
FC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
> <INCHI_KEY>
UOJCTEGNHXRPKO-UHFFFAOYSA-N
> <FORMULA>
C6ClF5O2S
> <MOLECULAR_WEIGHT>
266.57
> <EXACT_MASS>
265.9227689
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
15.832809522628324
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
pentafluorobenzene-1-sulfonyl chloride
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
2.633058526
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
41.3342
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentafluorobenzenesulfonyl chloride
> <JCHEM_VEBER_RULE>
1
$$$$