Mrv1652306031608362D          

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M  END
> <DATABASE_ID>
CHEM044838

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCOC(=O)C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCC)S(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-35(37)32-29-33(31-34(30-32)43(39)40)36(38)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-31H,3-28H2,1-2H3,(H,39,40)

> <INCHI_KEY>
VYKYDOPQYQKXDS-UHFFFAOYSA-N

> <FORMULA>
C36H62O6S

> <MOLECULAR_WEIGHT>
622.95

> <EXACT_MASS>
622.42671089

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.62543787730885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis[(tetradecyloxy)carbonyl]benzene-1-sulfinic acid

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
12.482495571666664

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9029250489293967

> <JCHEM_PKA_STRONGEST_BASIC>
-6.601312436638039

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
181.0219

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis[(tetradecyloxy)carbonyl]benzenesulfinic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-bis(tetradecyloxycarbonyl)benzenesulfinic acid

> <CAS>
141915-64-2

$$$$