2-ethylsulfonylcyclohexane-1-carboxylic acid

C9H16O4S — CID 165462105

IUPAC2-ethylsulfonylcyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C9H16O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyJAXUNTOXSDZYDD-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.06
Rot. Bonds3

About 2-ethylsulfonylcyclohexane-1-carboxylic acid

2-ethylsulfonylcyclohexane-1-carboxylic acid (PubChem CID 165462105) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-ethylsulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-ethylsulfonylcyclohexane-1-carboxylic acid
PubChem CID165462105
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-ethylsulfonylcyclohexane-1-carboxylic acid
SMILESCCS(=O)(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C9H16O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11)
InChIKeyJAXUNTOXSDZYDD-UHFFFAOYSA-N
XLogP1.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfonylcyclopropane-1-carboxylic acid
CID 102549962
2-(2-phenylethylsulfonyl)cyclohexane-1-carboxylic acid
CID 72656562
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
2-[(2-amino-2-oxoethyl)-ethylsulfamoyl]cyclopentane-1-carboxylic acid
CID 103343571
2-[bis(2-methylpropyl)sulfamoyl]cyclopentane-1-carboxylic acid
CID 103342477
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-(4-ethylazepan-1-yl)sulfonylcyclopentane-1-carboxylic acid
CID 103343075
(1S)-2-methylcyclohexane-1-carboxylic acid
CID 89206969
2-[2-methylpropyl(pentan-3-yl)sulfamoyl]cyclopentane-1-carboxylic acid
CID 103343203
2-[ethyl(piperidin-4-yl)sulfamoyl]cyclopentane-1-carboxylic acid
CID 103342770
2-[bis(cyclopropylmethyl)sulfamoyl]cyclopentane-1-carboxylic acid
CID 103343070
3-(2,3-dicarboxycyclohexyl)sulfonylcyclohexane-1,2-dicarboxylic acid
CID 18976665

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-ethylsulfonylcyclohexane-1-carboxylic acid (CID 165462105) is 2-ethylsulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-ethylsulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-ethylsulfonylcyclohexane-1-carboxylic acid is CCS(=O)(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-ethylsulfonylcyclohexane-1-carboxylic acid?
The InChIKey is JAXUNTOXSDZYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h7-8H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-ethylsulfonylcyclohexane-1-carboxylic acid?
2-ethylsulfonylcyclohexane-1-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 165462105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).