3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid

C20H17F3O4S — CID 22917404

IUPAC3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(C(=O)O)C2)cc1
InChIInChI=1S/C20H17F3O4S/c1-28(26,27)16-8-4-13(5-9-16)18-11-14(19(24)25)10-17(18)12-2-6-15(7-3-12)20(21,22)23/h2-9,14H,10-11H2,1H3,(H,24,25)
InChIKeyCEDDCCSQOWRWRQ-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.51
Rot. Bonds4

About 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid

3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 22917404) has the molecular formula C20H17F3O4S and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID22917404
Molecular FormulaC20H17F3O4S
Molecular Weight410.41 g/mol
Exact Mass410.08
IUPAC Name3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(C(=O)O)C2)cc1
InChIInChI=1S/C20H17F3O4S/c1-28(26,27)16-8-4-13(5-9-16)18-11-14(19(24)25)10-17(18)12-2-6-15(7-3-12)20(21,22)23/h2-9,14H,10-11H2,1H3,(H,24,25)
InChIKeyCEDDCCSQOWRWRQ-UHFFFAOYSA-N
XLogP4.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sulindac
CID 1548887
Sulindac Sulfone
CID 5472495
Sulindac, (R)-
CID 16046677
Sulindac, (S)-
CID 11245227
5-Fluoro-2-methyl-1-((4-(methylsulfinyl)phenyl)methylene)-1H-indene-3-acetic acid
CID 5352
trans-Sulindac
CID 1548885
(Z)-5-Fluoro-2-methyl-1-[p-(methylsulfonyl)benzylidene]indene-3-acetic acid
CID 6158261
3-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yl)propanoic acid
CID 11574877
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-[6-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 114866
Sulindac sulfone methyl ester
CID 9952140
4-(4-fluorophenylsulfonyl)-4-(4-(perfluoropropan-2-yl)phenyl)-N-(pyridin-3-yl)cyclohexanecarboxamide, Diastereomer 1
CID 118209389

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid (CID 22917404) is 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid is CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is CEDDCCSQOWRWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O4S/c1-28(26,27)16-8-4-13(5-9-16)18-11-14(19(24)25)10-17(18)12-2-6-15(7-3-12)20(21,22)23/h2-9,14H,10-11H2,1H3,(H,24,25).
What are the key properties of 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 410.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 22917404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).