2-methylsulfonylcyclohexane-1-carboxylic acid

C8H14O4S — CID 115024682

IUPAC2-methylsulfonylcyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C8H14O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyALMLYPSLSBNOJH-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.67
Rot. Bonds2

About 2-methylsulfonylcyclohexane-1-carboxylic acid

2-methylsulfonylcyclohexane-1-carboxylic acid (PubChem CID 115024682) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-methylsulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfonylcyclohexane-1-carboxylic acid
PubChem CID115024682
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-methylsulfonylcyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1CCCCC1C(=O)O
InChIInChI=1S/C8H14O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyALMLYPSLSBNOJH-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Methylsulfonyl)cyclohexanecarboxylic acid
CID 70274085
1,1-Dioxo-1lambda6-thiaspiro[3.5]nonane-2-carboxylic acid
CID 155820871
4-(Difluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 164933637
2-Fluoro-2-(2-methylsulfonylcyclopentyl)acetic acid
CID 81357748
4-(2-Fluoroethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84009839
3-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725473
4-(Fluoromethylsulfonyl)cyclohexane-1-carboxylic acid
CID 84725474
3-(1,1-Dioxothian-3-yl)-3-fluoropropanoic acid
CID 105481721
3-(1,1-Dioxothian-3-yl)-2-fluoropropanoic acid
CID 105481722
3-(1,1-Dioxothian-3-yl)-3-fluorobutanoic acid
CID 105500265
3-(1,1-Dioxothian-3-yl)-2-fluoro-2-methylpropanoic acid
CID 105500267
3-(1,1-Dioxothian-4-yl)-2-fluoro-2-methylpropanoic acid
CID 105500268

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-methylsulfonylcyclohexane-1-carboxylic acid (CID 115024682) is 2-methylsulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-methylsulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-methylsulfonylcyclohexane-1-carboxylic acid is CS(=O)(=O)C1CCCCC1C(=O)O.
What is the InChIKey of 2-methylsulfonylcyclohexane-1-carboxylic acid?
The InChIKey is ALMLYPSLSBNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-13(11,12)7-5-3-2-4-6(7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-methylsulfonylcyclohexane-1-carboxylic acid?
2-methylsulfonylcyclohexane-1-carboxylic acid has a molecular weight of 206.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115024682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).