Mrv2104 10032320552D          

 15 15  0  0  0  0            999 V2000
   10.7736   -9.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1864  -10.0949    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5990  -10.8093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9007   -9.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4720  -10.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7626  -10.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7630   -9.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0488   -8.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491   -8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3344   -9.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396  -10.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538  -10.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535  -11.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7628  -11.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3391  -11.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003078

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1CCC(C)CC1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H20O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)

> <INCHI_KEY>
YGXQDFHBCKKFGL-UHFFFAOYNA-N

> <FORMULA>
C10H20O4S

> <MOLECULAR_WEIGHT>
236.33

> <EXACT_MASS>
236.108230298

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99999999402292

> <JCHEM_AVERAGE_POLARIZABILITY>
24.9472521039132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-methyl-2-(propan-2-yl)cyclohexyl]oxidanesulfonic acid

> <JCHEM_LOGP>
2.7192589150000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2235109280330319

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
57.437099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-isopropyl-5-methylcyclohexyl)oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$