Mrv1572004221604162D          

 19 17  0  0  0  0            999 V2000
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    4.3974    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.8881    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    4.8099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
 18 17  1  0  0  0  0
M  CHG  2  14  -1  19   1
M  END
> <DATABASE_ID>
CHEM017811

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCCCCCCCCCCCCOS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1

> <INCHI_KEY>
HQCFDOOSGDZRII-UHFFFAOYSA-M

> <FORMULA>
C13H27NaO4S

> <MOLECULAR_WEIGHT>
302.4

> <EXACT_MASS>
302.1527748

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.2959557482084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium tridecyl sulfate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.861425699

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999

> <JCHEM_REFRACTIVITY>
72.414

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium tridecyl sulfate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium tridecyl sulfate

> <CAS>
3026-63-9

$$$$