(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid

C15H18O4S — CID 66908618

IUPAC(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CC=CC2)C(=O)O)cc1
InChIInChI=1S/C15H18O4S/c1-20(18,19)13-8-6-12(7-9-13)14(15(16)17)10-11-4-2-3-5-11/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,16,17)/t14-/m1/s1
InChIKeyVKUABBDZRAIQPD-CQSZACIVSA-N
MW294.37 g/mol
LogP2.61
Rot. Bonds5

About (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid

(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 66908618) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
PubChem CID66908618
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CC=CC2)C(=O)O)cc1
InChIInChI=1S/C15H18O4S/c1-20(18,19)13-8-6-12(7-9-13)14(15(16)17)10-11-4-2-3-5-11/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,16,17)/t14-/m1/s1
InChIKeyVKUABBDZRAIQPD-CQSZACIVSA-N
XLogP2.61
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylsulfonylphenyl)-3-(oxolan-2-yl)propanoic acid
CID 59331329
6-chloro-2-(4-methylsulfonylphenyl)hexanoic acid
CID 58110176
(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
CID 161032181
(2R)-2-[4-[cyclopropyl(dihydroxy)-λ4-sulfanyl]phenyl]-3-(oxan-4-yl)propanoic acid
CID 143893799
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
CID 67191351
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720
2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 58286727
(2S)-3-cyclopentyl-2-phenylpropanoic acid
CID 94855821
methyl 4,4-difluoro-2-(4-methylsulfonylphenyl)butanoate
CID 154674341

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid (CID 66908618) is (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc([C@@H](CC2CC=CC2)C(=O)O)cc1.
What is the InChIKey of (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is VKUABBDZRAIQPD-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18O4S/c1-20(18,19)13-8-6-12(7-9-13)14(15(16)17)10-11-4-2-3-5-11/h2-3,6-9,11,14H,4-5,10H2,1H3,(H,16,17)/t14-/m1/s1.
What are the key properties of (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid?
(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 66908618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).