2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid

C15H20O4S — CID 64736501

IUPAC2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid
SMILESCC1CC(C)CC(S(=O)(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H20O4S/c1-10-7-11(2)9-12(8-10)20(18,19)14-6-4-3-5-13(14)15(16)17/h3-6,10-12H,7-9H2,1-2H3,(H,16,17)
InChIKeyLSNRCWJGKFPUID-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.98
Rot. Bonds3

About 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid

2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid (PubChem CID 64736501) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid
PubChem CID64736501
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid
SMILESCC1CC(C)CC(S(=O)(=O)c2ccccc2C(=O)O)C1
InChIInChI=1S/C15H20O4S/c1-10-7-11(2)9-12(8-10)20(18,19)14-6-4-3-5-13(14)15(16)17/h3-6,10-12H,7-9H2,1-2H3,(H,16,17)
InChIKeyLSNRCWJGKFPUID-UHFFFAOYSA-N
XLogP2.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 64729332
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2-benzylsulfonylbenzoic acid
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2-[cycloheptyl(methyl)sulfamoyl]benzoic acid
CID 43613846
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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid (CID 64736501) is 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid is CC1CC(C)CC(S(=O)(=O)c2ccccc2C(=O)O)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid?
The InChIKey is LSNRCWJGKFPUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10-7-11(2)9-12(8-10)20(18,19)14-6-4-3-5-13(14)15(16)17/h3-6,10-12H,7-9H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid?
2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid has a molecular weight of 296.39 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)sulfonylbenzoic acid is sourced from PubChem (CID 64736501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).