Mrv2104 10032321032D          

 16 16  0  0  0  0            999 V2000
   13.4609   -8.6534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8719   -9.3693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2832  -10.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878   -8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1561   -9.7803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4427   -9.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4501   -8.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7366   -8.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -8.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0239   -9.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7373   -9.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7299  -10.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4433  -11.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0190  -11.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7391   -7.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0256   -6.8888    0.0000 O   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 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  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
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003084

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H20O5S/c1-7(2)9-4-3-8(6-11)5-10(9)15-16(12,13)14/h7-11H,3-6H2,1-2H3,(H,12,13,14)

> <INCHI_KEY>
JEGVLVOZAOPYEO-UHFFFAOYNA-N

> <FORMULA>
C10H20O5S

> <MOLECULAR_WEIGHT>
252.33

> <EXACT_MASS>
252.103144918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999999985440451

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92464046688824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.043968310383444335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.467073826609814

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3346827886133648

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5945231514515914

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
59.288799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[5-(hydroxymethyl)-2-isopropylcyclohexyl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$