Mrv1572004191602262D          

 33 33  0  0  0  0            999 V2000
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   10.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   10.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   10.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8137   11.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616    8.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   10.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   10.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    9.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    9.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    9.4875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   10.0913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.8375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  4  0  0  0
 19 14  2  0  0  0  0
 20 10  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  2  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 11  1  0  0  0  0
 31 15  1  0  0  0  0
 31 30  1  0  0  0  0
 32 13  1  0  0  0  0
 32 26  1  0  0  0  0
 32 27  2  0  0  0  0
 32 28  2  0  0  0  0
M  CHG  2  22  -1  33   1
M  END
> <DATABASE_ID>
CHEM008633

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].OS(=O)(=O)C1CC(=O)N(OC(=O)CCCCCN=C([O-])CCSSC2=CC=CC=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N3O8S3.Na/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28;/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28);/q;+1/p-1

> <INCHI_KEY>
ZAPNXDUFCQIHFS-UHFFFAOYSA-M

> <FORMULA>
C18H22N3NaO8S3

> <MOLECULAR_WEIGHT>
527.56

> <EXACT_MASS>
527.04667248

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.43027712603708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium N-{6-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulfanyl)propanecarboximidate

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.28101005215608815

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7420750955549953

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.376611376611657

> <JCHEM_PKA_STRONGEST_BASIC>
5.810047679426948

> <JCHEM_POLAR_SURFACE_AREA>
166.35999999999999

> <JCHEM_REFRACTIVITY>
126.78199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium N-{6-[(2,5-dioxo-3-sulfopyrrolidin-1-yl)oxy]-6-oxohexyl}-3-(pyridin-2-yldisulfanyl)propanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Alkylbenzene sulfonate (generic)

> <CAS>
260721

> <SYNONYMS>
Ferfluorooctane sulfonate; Perfluorooctan-sulfonate; Phenylazoaminohydroxynaphthalenylazobiphenylazo substituted benzenesodium sulfonate; Potassium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate

$$$$