Mrv1572004221603402D          

 27 25  0  0  0  0            999 V2000
   -5.5056   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3622    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2101   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    0.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -0.5689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825    0.1456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0971    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8116   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406    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
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010113

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCN(CCO)CCO.CCCCCCCCCCCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S.C6H15NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;8-4-1-7(2-5-9)3-6-10/h2-12H2,1H3,(H,13,14,15);8-10H,1-6H2

> <INCHI_KEY>
JZKFHQMONDVVNF-UHFFFAOYSA-N

> <FORMULA>
C18H41NO7S

> <MOLECULAR_WEIGHT>
415.59

> <EXACT_MASS>
415.260373838

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
31.48756691073219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
4.4168570339999995

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.450855135938677

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
68.9347

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-dodecyl sulfate; triethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sulfuric acid, monododecyl ester, compd. with 2,2',2''-nitrilotris[ethanol] (1:1)

> <CAS>
139-96-8

> <SYNONYMS>
(dodecyloxy)sulfonic acid; 2-[bis(2-hydroxyethyl)amino]ethan-1-ol; Dodecyl sulfate triethanolamine; Sulfuric acid, monododecyl ester, compd. With 2,2',2''-nitrilotris[ethanol]

$$$$