Mrv1572004221604302D          

 10  8  0  0  0  0            999 V2000
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <DATABASE_ID>
CHEM009752

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OC(CCl)CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7ClO4S.Na/c4-1-3(5)2-9(6,7)8;/h3,5H,1-2H2,(H,6,7,8);/q;+1/p-1

> <INCHI_KEY>
TZLNJNUWVOGZJU-UHFFFAOYSA-M

> <FORMULA>
C3H6ClNaO4S

> <MOLECULAR_WEIGHT>
196.58

> <EXACT_MASS>
195.9573018

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.874527852993575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3-chloro-2-hydroxypropane-1-sulfonate

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-2.4028113658606833

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.799562149947011

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7040050062972272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4557790476716486

> <JCHEM_POLAR_SURFACE_AREA>
77.43

> <JCHEM_REFRACTIVITY>
30.839400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3-chloro-2-hydroxypropane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Propanesulfonic acid, 3-chloro-2-hydroxy-, monosodium salt

> <CAS>
126-83-0

> <SYNONYMS>
Sodium 3-chloro-2-hydroxypropane-1-sulfonate; sodium 3-chloro-2-hydroxypropane-1-sulfonate

$$$$