3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid

C19H17FO4S — CID 22917687

IUPAC3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(=O)O)C2)cc1
InChIInChI=1S/C19H17FO4S/c1-25(23,24)16-8-4-13(5-9-16)18-11-14(19(21)22)10-17(18)12-2-6-15(20)7-3-12/h2-9,14H,10-11H2,1H3,(H,21,22)
InChIKeyHHNFORGOGAEOAU-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.63
Rot. Bonds4

About 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid

3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid (PubChem CID 22917687) has the molecular formula C19H17FO4S and a molecular weight of 360.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid
PubChem CID22917687
Molecular FormulaC19H17FO4S
Molecular Weight360.41 g/mol
Exact Mass360.08
IUPAC Name3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(=O)O)C2)cc1
InChIInChI=1S/C19H17FO4S/c1-25(23,24)16-8-4-13(5-9-16)18-11-14(19(21)22)10-17(18)12-2-6-15(20)7-3-12/h2-9,14H,10-11H2,1H3,(H,21,22)
InChIKeyHHNFORGOGAEOAU-UHFFFAOYSA-N
XLogP3.63
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid (CID 22917687) is 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid is CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid?
The InChIKey is HHNFORGOGAEOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO4S/c1-25(23,24)16-8-4-13(5-9-16)18-11-14(19(21)22)10-17(18)12-2-6-15(20)7-3-12/h2-9,14H,10-11H2,1H3,(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid?
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 22917687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).