Mrv1572004191602562D          

  6  4  0  0  0  0            999 V2000
   -0.4125   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.2858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
CHEM010299

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4O3S.Na/c2-1-5(3)4;/h2H,1H2,(H,3,4);/q;+1

> <INCHI_KEY>
XWGJFPHUCFXLBL-UHFFFAOYSA-N

> <FORMULA>
CH4NaO3S

> <MOLECULAR_WEIGHT>
119.09

> <EXACT_MASS>
118.97733586

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6524452999508314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydroxymethanesulfinic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.9406

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.25033864093804

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.999999999993498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7502528254977365

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
16.7486

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium hydroxymethanesulfinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium hydroxymethanesulfinate

> <CAS>
149-44-0

$$$$