3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid

C16H22O4S — CID 81435979

IUPAC3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
SMILESCCC1CCC(S(=O)(=O)c2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C16H22O4S/c1-3-12-7-9-13(10-8-12)21(19,20)15-6-4-5-14(11(15)2)16(17)18/h4-6,12-13H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyVVRHKJJUAASQEP-UHFFFAOYSA-N
MW310.41 g/mol
LogP3.44
Rot. Bonds4

About 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid

3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid (PubChem CID 81435979) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
PubChem CID81435979
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid
SMILESCCC1CCC(S(=O)(=O)c2cccc(C(=O)O)c2C)CC1
InChIInChI=1S/C16H22O4S/c1-3-12-7-9-13(10-8-12)21(19,20)15-6-4-5-14(11(15)2)16(17)18/h4-6,12-13H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyVVRHKJJUAASQEP-UHFFFAOYSA-N
XLogP3.44
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethylcyclohexyl)sulfonyl-2-methylbenzoic acid
CID 81436972
3-[(4-ethylcyclohexyl)amino]-2-methylbenzoic acid
CID 43737246
3-[cyclopropyl(ethyl)sulfamoyl]-2-methylbenzoic acid
CID 63743647
(2,3-dimethylphenyl)-(4-ethylcyclohexyl)methanone
CID 65392680
3-(2-bicyclo[2.2.1]heptanylmethylsulfonyl)-2-methylbenzoic acid
CID 81436656
3-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]-2-methylbenzoic acid
CID 116522433
3-(dipropylsulfamoyl)-2-methylbenzoic acid
CID 63742799
3-(cyclopropylmethylsulfanyl)-2-methylbenzoic acid
CID 154163446
3-(3-hydroxypiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 63743648
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
CID 63743985
bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
The IUPAC name of 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid (CID 81435979) is 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid.
What is the SMILES notation for 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
The canonical SMILES for 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid is CCC1CCC(S(=O)(=O)c2cccc(C(=O)O)c2C)CC1.
What is the InChIKey of 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
The InChIKey is VVRHKJJUAASQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-3-12-7-9-13(10-8-12)21(19,20)15-6-4-5-14(11(15)2)16(17)18/h4-6,12-13H,3,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid?
3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid has a molecular weight of 310.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylcyclohexyl)sulfonyl-2-methylbenzoic acid is sourced from PubChem (CID 81435979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).