Mrv1652306031609192D          

 32 31  0  0  0  0            999 V2000
    0.5959    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7646   10.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2513    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2998    9.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    7.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9415    9.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    8.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5299    9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    8.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7114    9.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    8.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8883    9.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    7.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3530   10.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421    8.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1184    9.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2953    8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1229    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    8.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    9.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    7.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785   10.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    7.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085    7.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    7.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    8.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4767    8.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1935    7.8592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 30 17  1  0  0  0  0
 30 23  1  0  0  0  0
 31 18  1  0  0  0  0
 31 24  1  0  0  0  0
 32 22  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045477

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCOC(=O)CC(C(=O)OCCCCCCCC(C)C)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O7S/c1-20(2)15-11-7-5-9-13-17-30-23(25)19-22(32(27,28)29)24(26)31-18-14-10-6-8-12-16-21(3)4/h20-22H,5-19H2,1-4H3,(H,27,28,29)

> <INCHI_KEY>
QANVQYKQPMHTAM-UHFFFAOYSA-N

> <FORMULA>
C24H46O7S

> <MOLECULAR_WEIGHT>
478.69

> <EXACT_MASS>
478.296424995

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.17417480223231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis[(8-methylnonyl)oxy]-1,4-dioxobutane-2-sulfonic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
6.860440708666667

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9446045950580748

> <JCHEM_PKA_STRONGEST_BASIC>
-6.867253849027922

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
125.90939999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis[(8-methylnonyl)oxy]-1,4-dioxobutane-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-diisodecyl-2-sulfosuccinic acid

$$$$