2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid

C12H16O4S2 — CID 4738539

IUPAC2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)s1
InChIInChI=1S/C12H16O4S2/c1-8-6-7-11(17-8)18(15,16)10-5-3-2-4-9(10)12(13)14/h6-7,9-10H,2-5H2,1H3,(H,13,14)
InChIKeyZZVCMJGYJPHEQH-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.47
Rot. Bonds3

About 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid

2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid (PubChem CID 4738539) has the molecular formula C12H16O4S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid
PubChem CID4738539
Molecular FormulaC12H16O4S2
Molecular Weight288.39 g/mol
Exact Mass288.05
IUPAC Name2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)s1
InChIInChI=1S/C12H16O4S2/c1-8-6-7-11(17-8)18(15,16)10-5-3-2-4-9(10)12(13)14/h6-7,9-10H,2-5H2,1H3,(H,13,14)
InChIKeyZZVCMJGYJPHEQH-UHFFFAOYSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[1-(5-methylthiophen-2-yl)ethyl]sulfamoyl]cyclopentane-1-carboxylic acid
CID 103342665
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
CID 67614163
N-cyclopentyl-2-[(5-methylthiophen-2-yl)sulfonylamino]acetamide
CID 112990935
N-cyclopentyl-5-methylthiophene-2-sulfonamide
CID 39792230
2-ethylsulfonylcyclohexane-1-carboxylic acid
CID 165462105
3-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 62216799
anthracene;cyclohexane-1,2-dicarboxylic acid
CID 160819171
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(3R)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 2055816
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
CID 78980451
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid (CID 4738539) is 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2CCCCC2C(=O)O)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid?
The InChIKey is ZZVCMJGYJPHEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S2/c1-8-6-7-11(17-8)18(15,16)10-5-3-2-4-9(10)12(13)14/h6-7,9-10H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid?
2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)sulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 4738539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).