Mrv1572004191601252D          

 32 31  0  0  0  0            999 V2000
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   -5.9431   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0852   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6563   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2273   -0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871   -0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4720    0.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    0.9938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8031    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5176    1.4025    0.0000 O   0  0  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
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 18 16  1  0  0  0  0
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 22 21  2  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
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 29 24  1  0  0  0  0
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 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004532

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN(CCO)CCO.CCCCCCCCCCCCC1=CC=C(C=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O3S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;8-4-1-7(2-5-9)3-6-10/h13-16H,2-12H2,1H3,(H,19,20,21);8-10H,1-6H2

> <INCHI_KEY>
JHWLWOYSFJIYQV-UHFFFAOYSA-N

> <FORMULA>
C24H45NO6S

> <MOLECULAR_WEIGHT>
475.69

> <EXACT_MASS>
475.296759347

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58991292552904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol; 4-dodecylbenzene-1-sulfonic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
6.557829237000001

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8357933549423802

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
92.33269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecylbenzenesulfonic acid; triethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Triethanolamine dodecylbenzene sulfonate

> <CAS>
27323-41-7

> <SYNONYMS>
Benzenesulfonic acid, dodecyl-, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)

$$$$