(E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid

C17H20F2O4S — CID 67249480

IUPAC(E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid
SMILESCC/C(=C(\C(=O)O)c1ccc(S(C)(=O)=O)cc1)C1CC(F)C(F)C1
InChIInChI=1S/C17H20F2O4S/c1-3-13(11-8-14(18)15(19)9-11)16(17(20)21)10-4-6-12(7-5-10)24(2,22)23/h4-7,11,14-15H,3,8-9H2,1-2H3,(H,20,21)/b16-13+
InChIKeyZAFSQQBUTPCTGG-DTQAZKPQSA-N
MW358.41 g/mol
LogP3.42
Rot. Bonds5

About (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid

(E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid (PubChem CID 67249480) has the molecular formula C17H20F2O4S and a molecular weight of 358.41 g/mol. Its IUPAC name is (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid
PubChem CID67249480
Molecular FormulaC17H20F2O4S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name(E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid
SMILESCC/C(=C(\C(=O)O)c1ccc(S(C)(=O)=O)cc1)C1CC(F)C(F)C1
InChIInChI=1S/C17H20F2O4S/c1-3-13(11-8-14(18)15(19)9-11)16(17(20)21)10-4-6-12(7-5-10)24(2,22)23/h4-7,11,14-15H,3,8-9H2,1-2H3,(H,20,21)/b16-13+
InChIKeyZAFSQQBUTPCTGG-DTQAZKPQSA-N
XLogP3.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic 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 (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
The IUPAC name of (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid (CID 67249480) is (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid is CC/C(=C(\C(=O)O)c1ccc(S(C)(=O)=O)cc1)C1CC(F)C(F)C1.
What is the InChIKey of (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
The InChIKey is ZAFSQQBUTPCTGG-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H20F2O4S/c1-3-13(11-8-14(18)15(19)9-11)16(17(20)21)10-4-6-12(7-5-10)24(2,22)23/h4-7,11,14-15H,3,8-9H2,1-2H3,(H,20,21)/b16-13+.
What are the key properties of (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid?
(E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid has a molecular weight of 358.41 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorocyclopentyl)-2-(4-methylsulfonylphenyl)pent-2-enoic acid is sourced from PubChem (CID 67249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).