3-cyclohexylsulfonyl-4-ethylbenzoic acid

C15H20O4S — CID 43312411

IUPAC3-cyclohexylsulfonyl-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H20O4S/c1-2-11-8-9-12(15(16)17)10-14(11)20(18,19)13-6-4-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,16,17)
InChIKeyVAXLSHGPGUSBNW-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.05
Rot. Bonds4

About 3-cyclohexylsulfonyl-4-ethylbenzoic acid

3-cyclohexylsulfonyl-4-ethylbenzoic acid (PubChem CID 43312411) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-cyclohexylsulfonyl-4-ethylbenzoic acid.

Molecular Properties

Compound Name3-cyclohexylsulfonyl-4-ethylbenzoic acid
PubChem CID43312411
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name3-cyclohexylsulfonyl-4-ethylbenzoic acid
SMILESCCc1ccc(C(=O)O)cc1S(=O)(=O)C1CCCCC1
InChIInChI=1S/C15H20O4S/c1-2-11-8-9-12(15(16)17)10-14(11)20(18,19)13-6-4-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,16,17)
InChIKeyVAXLSHGPGUSBNW-UHFFFAOYSA-N
XLogP3.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-cyclohexylsulfonyl-4-ethylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfonyl-4-ethylbenzoic acid?
The IUPAC name of 3-cyclohexylsulfonyl-4-ethylbenzoic acid (CID 43312411) is 3-cyclohexylsulfonyl-4-ethylbenzoic acid.
What is the SMILES notation for 3-cyclohexylsulfonyl-4-ethylbenzoic acid?
The canonical SMILES for 3-cyclohexylsulfonyl-4-ethylbenzoic acid is CCc1ccc(C(=O)O)cc1S(=O)(=O)C1CCCCC1.
What is the InChIKey of 3-cyclohexylsulfonyl-4-ethylbenzoic acid?
The InChIKey is VAXLSHGPGUSBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-2-11-8-9-12(15(16)17)10-14(11)20(18,19)13-6-4-3-5-7-13/h8-10,13H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-cyclohexylsulfonyl-4-ethylbenzoic acid?
3-cyclohexylsulfonyl-4-ethylbenzoic acid has a molecular weight of 296.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfonyl-4-ethylbenzoic acid is sourced from PubChem (CID 43312411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).