464
  Mrv0541 02231214422D          

 19 18  0  0  0  0            999 V2000
    2.8075    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00464

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
InChIKey=URLJMZWTXZTZRR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.7387663424015

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
294.186480138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(tetradecyloxy)sulfonic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
5.305994364

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
294.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
78.13669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecyloxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00464

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sodium Tetradecyl Sulfate

> <SYNONYMS>
STS; Tetradecyl sodium sulfate

> <BRANDS>
Fibro-Vein; Sotradecol

$$$$