Mrv0541 02241214222D          

  7  5  0  0  0  0            999 V2000
   -0.6807   -0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405   -1.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    1.0013    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6807    0.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2801   -0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4019    0.6006    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
CHEM007517

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH4O4S.Na/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1

> <INCHI_KEY>
DZXBHDRHRFLQCJ-UHFFFAOYSA-M

> <FORMULA>
CH3NaO4S

> <MOLECULAR_WEIGHT>
134.087

> <EXACT_MASS>
133.964973949

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.107931934504643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium methyl sulfate

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.46359130066666665

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3668853597801265

> <JCHEM_POLAR_SURFACE_AREA>
66.43

> <JCHEM_REFRACTIVITY>
17.131400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
SODIUM METHYL SULFATE

> <CAS>
512-42-5

$$$$