Mrv1718007061815482D          

 17 16  0  0  0  0            999 V2000
    2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5726   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6996   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  2  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03967

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

> <INCHI_KEY>
MOTZDAYCYVMXPC-UHFFFAOYSA-N

> <FORMULA>
C12H26O4S

> <MOLECULAR_WEIGHT>
266.397

> <EXACT_MASS>
266.15518001

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.497280507517537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(dodecyloxy)sulfonic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
4.4168570339999995

> <ALOGPS_LOGS>
-4.37

> <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>
68.93469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03967

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dodecyl sulfate

> <SYNONYMS>
Dodecyl hydrogen sulfate; Dodecylsulfuric acid; Lauryl sulfate; Lauryl sulfuric acid; Lauryl sulphate; Monododecyl hydrogen sulfate; N-Dodecyl sulfate; Sulfuric acid, monododecyl ester

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