Mrv1572004221603472D          

 21 19  0  0  0  0            999 V2000
    4.3207    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    0.7796    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7796    0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -0.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -1.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.5591    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  2  0  0  0  0
 20 17  2  0  0  0  0
M  CHG  2  15  -1  21   1
M  END
> <DATABASE_ID>
CHEM009776

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC(C)COC(=O)CC(C(=O)OCC(C)C)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O7S.Na/c1-8(2)6-18-11(13)5-10(20(15,16)17)12(14)19-7-9(3)4;/h8-10H,5-7H2,1-4H3,(H,15,16,17);/q;+1/p-1

> <INCHI_KEY>
NTWXWSVUSTYPJH-UHFFFAOYSA-M

> <FORMULA>
C12H21NaO7S

> <MOLECULAR_WEIGHT>
332.34

> <EXACT_MASS>
332.09056847

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.769294895332138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.6815241886666676

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8652035503031961

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867822908619428

> <JCHEM_POLAR_SURFACE_AREA>
109.80000000000001

> <JCHEM_REFRACTIVITY>
69.42170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diisobutyl sodium sulfosuccinate

> <CAS>
127-39-9

> <SYNONYMS>
sodium 1,4-bis(2-methylpropoxy)-1,4-dioxobutane-2-sulfonate; Sodium 1,4-diisobutyl sulfosuccinate

$$$$