3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid

C16H22O4S — CID 81436972

IUPAC3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C16H22O4S/c1-10-7-8-13(9-11(10)2)21(19,20)15-6-4-5-14(12(15)3)16(17)18/h4-6,10-11,13H,7-9H2,1-3H3,(H,17,18)
InChIKeyBUEYMQFZPGBXEE-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.29
Rot. Bonds3

About 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid

3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid (PubChem CID 81436972) has the molecular formula C16H22O4S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid
PubChem CID81436972
Molecular FormulaC16H22O4S
Molecular Weight310.42 g/mol
Exact Mass310.12
IUPAC Name3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)C1CCC(C)C(C)C1
InChIInChI=1S/C16H22O4S/c1-10-7-8-13(9-11(10)2)21(19,20)15-6-4-5-14(12(15)3)16(17)18/h4-6,10-11,13H,7-9H2,1-3H3,(H,17,18)
InChIKeyBUEYMQFZPGBXEE-UHFFFAOYSA-N
XLogP3.29
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid (CID 81436972) is 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)C1CCC(C)C(C)C1.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
The InChIKey is BUEYMQFZPGBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-10-7-8-13(9-11(10)2)21(19,20)15-6-4-5-14(12(15)3)16(17)18/h4-6,10-11,13H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid has a molecular weight of 310.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 81436972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).