4-methylsulfonylcyclohexane-1-carboxylic acid

C8H14O4S — CID 70274085

IUPAC4-methylsulfonylcyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H14O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyMVQHKXUNJHGRPX-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.67
Rot. Bonds2

About 4-methylsulfonylcyclohexane-1-carboxylic acid

4-methylsulfonylcyclohexane-1-carboxylic acid (PubChem CID 70274085) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-methylsulfonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methylsulfonylcyclohexane-1-carboxylic acid
PubChem CID70274085
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name4-methylsulfonylcyclohexane-1-carboxylic acid
SMILESCS(=O)(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H14O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyMVQHKXUNJHGRPX-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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-methylsulfonylcyclohexane-1-carboxylic acid (CID 70274085) is 4-methylsulfonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methylsulfonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methylsulfonylcyclohexane-1-carboxylic acid is CS(=O)(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-methylsulfonylcyclohexane-1-carboxylic acid?
The InChIKey is MVQHKXUNJHGRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 4-methylsulfonylcyclohexane-1-carboxylic acid?
4-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 4-methylsulfonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 70274085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).