Mrv1652312051604182D          

 21 19  0  0  0  0            999 V2000
   -2.5006    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440    0.0552    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2315   -0.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.3572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0730   -0.7697    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  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
  1 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  CHG  2  20  -1  21   1
M  END
> <DATABASE_ID>
DB13157

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CCCCCCCCCCCCOC(=O)CS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-19-14(15)13-20(16,17)18;/h2-13H2,1H3,(H,16,17,18);/q;+1/p-1

> <INCHI_KEY>
UAJTZZNRJCKXJN-UHFFFAOYSA-M

> <FORMULA>
C14H27NaO5S

> <MOLECULAR_WEIGHT>
330.41

> <EXACT_MASS>
330.14768942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94622356837867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 2-(dodecyloxy)-2-oxoethane-1-sulfonate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.0005197830000006

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0703414683354397

> <JCHEM_PKA_STRONGEST_BASIC>
-7.273048046190018

> <JCHEM_POLAR_SURFACE_AREA>
83.5

> <JCHEM_REFRACTIVITY>
77.31649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 2-(dodecyloxy)-2-oxoethanesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13157

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Sodium lauryl sulfoacetate

> <SYNONYMS>
Lathanol; Lathanol LAL; Sulfoacetic acid dodecyl ester S-sodium salt

> <PRODUCTS>
Microlax Micro Enema; Microlax Micro-enema

$$$$