Mrv1572004191603262D
17 16 0 0 0 0 999 V2000
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 3.3000 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
-0.8250 2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.4750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.6500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 4.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 3.3000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 1 1 0 0 0 0
6 1 1 0 0 0 0
7 2 1 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
10 3 1 0 0 0 0
11 3 1 0 0 0 0
12 4 1 0 0 0 0
13 4 1 0 0 0 0
17 4 1 0 0 0 0
17 14 1 0 0 0 0
17 15 2 0 0 0 0
17 16 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0246219
> <DATABASE_NAME>
hmdb
> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4F10O2S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16
> <INCHI_KEY>
LUYQYZLEHLTPBH-UHFFFAOYSA-N
> <FORMULA>
C4F10O2S
> <MOLECULAR_WEIGHT>
302.09
> <EXACT_MASS>
301.945932044
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
13.526106452253376
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
nonafluorobutane-1-sulfonyl fluoride
> <ALOGPS_LOGP>
4.20
> <JCHEM_LOGP>
3.105064105666666
> <ALOGPS_LOGS>
-3.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
34.14
> <JCHEM_REFRACTIVITY>
31.243600000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.58e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
nonafluorobutane-1-sulfonyl fluoride
> <JCHEM_VEBER_RULE>
1
$$$$