Mrv1572004191601252D          

 45 44  0  0  0  0            999 V2000
   -6.8962   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1817   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7528   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0383   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6094   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1804   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4660   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    0.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    1.3272    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2334    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6070   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3214   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0359   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4648   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1793   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8938   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6082   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3227   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0372   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7517   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4661   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8951   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1806    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6095   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8951    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1806   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6095    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0385    1.4063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7365    0.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9115    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3240    0.9938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498    1.7397    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  2  0  0  0  0
 22 21  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  2  0  0  0  0
 39 34  1  0  0  0  0
 39 35  2  0  0  0  0
 39 36  1  0  0  0  0
 40 37  2  0  0  0  0
 40 38  1  0  0  0  0
 44 40  1  0  0  0  0
 44 41  1  0  0  0  0
 44 42  2  0  0  0  0
 44 43  2  0  0  0  0
M  CHG  3  19  -1  41  -1  45   2
M  END
> <DATABASE_ID>
CHEM004527

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O.CCCCCCCCCCCCC1=CC=C(C=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H30O3S.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h2*13-16H,2-12H2,1H3,(H,19,20,21);/q;;+2/p-2

> <INCHI_KEY>
IQAXZJZTCMIPCX-UHFFFAOYSA-L

> <FORMULA>
C36H58CaO6S2

> <MOLECULAR_WEIGHT>
691.05

> <EXACT_MASS>
690.3300728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
39.27715673709538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis(4-dodecylbenzene-1-sulfonate)

> <ALOGPS_LOGP>
7.13

> <JCHEM_LOGP>
6.557829237000001

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8357933549423802

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
91.21099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(4-dodecylbenzenesulfonate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Calcium dodecylbenzenesulfonate

> <CAS>
26264-06-2

> <SYNONYMS>
Benzenesulfonic acid, dodecyl-, calcium salt

$$$$