Mrv0541 02241220302D          

 23 22  0  0  0  0            999 V2000
    3.6710   -2.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985   -2.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -1.5259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    2.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1860    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6710    0.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -2.9285    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.2685   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -1.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  1  17   1
M  END
> <DATABASE_ID>
CHEM025034

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1

> <INCHI_KEY>
JHJUUEHSAZXEEO-UHFFFAOYSA-N

> <FORMULA>
C18H30NaO3S

> <MOLECULAR_WEIGHT>
349.484

> <EXACT_MASS>
349.181335191

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.597470414247326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-dodecylbenzene-1-sulfonic acid

> <JCHEM_LOGP>
6.557829237000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8357933549423802

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
92.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium dodecylbenzenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Dodecylbenzenesulfonic acid Na salt

> <CAS>
121-65-3

$$$$