Mrv1652306031606562D          

 23 22  0  0  0  0            999 V2000
   -9.2664   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7210   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -4.5888    0.0000 S   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
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 23 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043460

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCOCCOCCOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H34O6S/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-14-21-15-16-22-23(17,18)19/h2-16H2,1H3,(H,17,18,19)

> <INCHI_KEY>
CJWXGVNXFJTQFT-UHFFFAOYSA-N

> <FORMULA>
C16H34O6S

> <MOLECULAR_WEIGHT>
354.5

> <EXACT_MASS>
354.207609989

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.29081929767818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[2-(dodecyloxy)ethoxy]ethoxy}sulfonic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
4.322906017333333

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8603634526703159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.849592141233741

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
91.02169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(dodecyloxy)ethoxy]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
sodium 2-(2-dodecyloxyethoxy)ethyl sulphate

$$$$