Mrv1652306031609172D          

 24 25  0  0  0  0            999 V2000
    7.2849   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 15 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  2  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 13  1  0  0  0  0
 23 16  1  0  0  0  0
 24 14  1  0  0  0  0
 24 19  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045450

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O7S/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13/h12-14H,1-11H2,(H,19,20,21)

> <INCHI_KEY>
QPSVFNQMURAADJ-UHFFFAOYSA-N

> <FORMULA>
C16H26O7S

> <MOLECULAR_WEIGHT>
362.44

> <EXACT_MASS>
362.139924351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.80520207594445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
2.7914589000000003

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8124331117533208

> <JCHEM_PKA_STRONGEST_BASIC>
-6.87605320828239

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
85.08339999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,4-dicyclohexylsulfosuccinic acid

> <CAS>
137361-04-7

$$$$