Mrv1572004221603442D          

 19 18  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.0164    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 16  1  1  0  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 10  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  2  0  0  0  0
 18 15  2  0  0  0  0
M  CHG  2  13  -1  19   1
M  END
> <DATABASE_ID>
CHEM017268

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].COC(=O)C1=CC(=CC(=C1)C(=O)OC)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O7S.Na/c1-16-9(11)6-3-7(10(12)17-2)5-8(4-6)18(13,14)15;/h3-5H,1-2H3,(H,13,14,15);/q;+1/p-1

> <INCHI_KEY>
LLHSEQCZSNZLRI-UHFFFAOYSA-M

> <FORMULA>
C10H9NaO7S

> <MOLECULAR_WEIGHT>
296.22

> <EXACT_MASS>
295.99666808

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
24.75793450238429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 3,5-bis(methoxycarbonyl)benzene-1-sulfonate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
1.1611064606666663

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6188184095665035

> <JCHEM_PKA_STRONGEST_BASIC>
-6.598526146470728

> <JCHEM_POLAR_SURFACE_AREA>
109.80000000000001

> <JCHEM_REFRACTIVITY>
59.609400000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium 3,5-bis(methoxycarbonyl)benzenesulfonate

> <CAS>
3965-55-7

$$$$