Mrv1572004191603182D          

 28 27  0  0  0  0            999 V2000
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1144   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19 16  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  2  0  0  0  0
M  CHG  2  21  -1  28   1
M  END
> <DATABASE_ID>
CHEM011585

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCOCCS([O-])(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O6S.Na/c1-19(2,3)16-20(4,5)17-6-8-18(9-7-17)26-13-12-24-10-11-25-14-15-27(21,22)23;/h6-9H,10-16H2,1-5H3,(H,21,22,23);/q;+1/p-1

> <INCHI_KEY>
FCZYGJBVLGLYQU-UHFFFAOYSA-M

> <FORMULA>
C20H33NaO6S

> <MOLECULAR_WEIGHT>
424.53

> <EXACT_MASS>
424.18955424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03248794160437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethane-1-sulfonate

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
3.763174055999999

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0834842421005177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8092971970670653

> <JCHEM_POLAR_SURFACE_AREA>
84.89

> <JCHEM_REFRACTIVITY>
105.06439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethoxy)ethanesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanesulfonic acid, 2-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethoxy]-, sodium salt

> <CAS>
2917-94-4

$$$$