Mrv1652306031609272D          

 17 16  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.0461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  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
M  END
> <DATABASE_ID>
CHEM045566

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCC(CCCC)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)

> <INCHI_KEY>
CYEJSYGBYQRTPJ-UHFFFAOYSA-N

> <FORMULA>
C12H26O4S

> <MOLECULAR_WEIGHT>
266.4

> <EXACT_MASS>
266.155180491

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
30.83078841085522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-butyloctyl)oxy]sulfonic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
4.337261195333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1540750001788629

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
68.8053

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-butyloctyl)oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-butyloctyl-sulfonic acid

$$$$