2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

C17H22O4S — CID 67084449

IUPAC2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)O)CC2C2CCCCC2)cc1
InChIInChI=1S/C17H22O4S/c1-22(20,21)14-9-7-13(8-10-14)17(16(18)19)11-15(17)12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,18,19)
InChIKeyHOIUGJRGZZTBBT-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.01
Rot. Bonds4

About 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 67084449) has the molecular formula C17H22O4S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID67084449
Molecular FormulaC17H22O4S
Molecular Weight322.43 g/mol
Exact Mass322.12
IUPAC Name2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)O)CC2C2CCCCC2)cc1
InChIInChI=1S/C17H22O4S/c1-22(20,21)14-9-7-13(8-10-14)17(16(18)19)11-15(17)12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,18,19)
InChIKeyHOIUGJRGZZTBBT-UHFFFAOYSA-N
XLogP3.01
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 67084449) is 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is CS(=O)(=O)c1ccc(C2(C(=O)O)CC2C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is HOIUGJRGZZTBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4S/c1-22(20,21)14-9-7-13(8-10-14)17(16(18)19)11-15(17)12-5-3-2-4-6-12/h7-10,12,15H,2-6,11H2,1H3,(H,18,19).
What are the key properties of 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67084449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).