3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid

C15H18F2O4S — CID 67492744

IUPAC3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2C[C@@H](F)[C@@H](F)C2)C(=O)O)cc1
InChIInChI=1S/C15H18F2O4S/c1-22(20,21)11-4-2-10(3-5-11)12(15(18)19)6-9-7-13(16)14(17)8-9/h2-5,9,12-14H,6-8H2,1H3,(H,18,19)/t9?,12?,13-,14+
InChIKeyQXLZKHPIPBYABN-QOAUZXCESA-N
MW332.37 g/mol
LogP2.73
Rot. Bonds5

About 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid

3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid (PubChem CID 67492744) has the molecular formula C15H18F2O4S and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid
PubChem CID67492744
Molecular FormulaC15H18F2O4S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Name3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1ccc(C(CC2C[C@@H](F)[C@@H](F)C2)C(=O)O)cc1
InChIInChI=1S/C15H18F2O4S/c1-22(20,21)11-4-2-10(3-5-11)12(15(18)19)6-9-7-13(16)14(17)8-9/h2-5,9,12-14H,6-8H2,1H3,(H,18,19)/t9?,12?,13-,14+
InChIKeyQXLZKHPIPBYABN-QOAUZXCESA-N
XLogP2.73
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sulindac Sulfone
CID 5472495
4-Mesylphenylacetic acid
CID 572345
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CID 6158261
2-[4-(Propane-2-sulfonyl)phenyl]acetic acid
CID 30545073
3-[4-(Methylsulfonyl)phenyl]propanoic acid
CID 2736960
2-[6-Fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
CID 114866
Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Benzeneacetic acid, alpha-methyl-4-((1-methylethyl)thio)-
CID 3075986
2-(4-(Fluorosulfonyl)phenyl)acetic acid
CID 308772
2-(4-(Ethanesulfonyl)phenyl)acetic acid
CID 4329829
3-(Methylsulfinyl)phenylacetic acid
CID 45925729

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid (CID 67492744) is 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1ccc(C(CC2C[C@@H](F)[C@@H](F)C2)C(=O)O)cc1.
What is the InChIKey of 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid?
The InChIKey is QXLZKHPIPBYABN-QOAUZXCESA-N. The full InChI is InChI=1S/C15H18F2O4S/c1-22(20,21)11-4-2-10(3-5-11)12(15(18)19)6-9-7-13(16)14(17)8-9/h2-5,9,12-14H,6-8H2,1H3,(H,18,19)/t9?,12?,13-,14+.
What are the key properties of 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid?
3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid has a molecular weight of 332.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 67492744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).