(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid

C15H17ClO5S — CID 174437143

IUPAC(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
SMILESCS(=O)(=O)c1ccc([C@H](CC(=O)O)[C@@H]2CCC(=O)C2)cc1Cl
InChIInChI=1S/C15H17ClO5S/c1-22(20,21)14-5-3-10(7-13(14)16)12(8-15(18)19)9-2-4-11(17)6-9/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyUSCFHZPMBKTCRT-BXKDBHETSA-N
MW344.82 g/mol
LogP2.67
Rot. Bonds5

About (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid

(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid (PubChem CID 174437143) has the molecular formula C15H17ClO5S and a molecular weight of 344.82 g/mol. Its IUPAC name is (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
PubChem CID174437143
Molecular FormulaC15H17ClO5S
Molecular Weight344.82 g/mol
Exact Mass344.05
IUPAC Name(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
SMILESCS(=O)(=O)c1ccc([C@H](CC(=O)O)[C@@H]2CCC(=O)C2)cc1Cl
InChIInChI=1S/C15H17ClO5S/c1-22(20,21)14-5-3-10(7-13(14)16)12(8-15(18)19)9-2-4-11(17)6-9/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,18,19)/t9-,12-/m1/s1
InChIKeyUSCFHZPMBKTCRT-BXKDBHETSA-N
XLogP2.67
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117453862
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
CID 67191351
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(2-oxocyclopentyl)propanoic acid
CID 21051846
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720
(3R)-3-[2-(3-chloro-4-methylsulfonylphenyl)-2-[5-[5-(hydroxymethyl)-2-pyridinyl]-1H-pyrrol-2-yl]ethyl]cyclopentan-1-one
CID 59331257
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-(4-hydroxyiminocyclohexyl)-N-(5-methylpyrazin-2-yl)propanamide
CID 174437054
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[2-(methylamino)-2-oxoethyl]pyrazol-3-yl]propanamide
CID 91030543
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
CID 117423160
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
CID 117471187
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
3-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 91313126

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
The IUPAC name of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid (CID 174437143) is (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid.
What is the SMILES notation for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
The canonical SMILES for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid is CS(=O)(=O)c1ccc([C@H](CC(=O)O)[C@@H]2CCC(=O)C2)cc1Cl.
What is the InChIKey of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
The InChIKey is USCFHZPMBKTCRT-BXKDBHETSA-N. The full InChI is InChI=1S/C15H17ClO5S/c1-22(20,21)14-5-3-10(7-13(14)16)12(8-15(18)19)9-2-4-11(17)6-9/h3,5,7,9,12H,2,4,6,8H2,1H3,(H,18,19)/t9-,12-/m1/s1.
What are the key properties of (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
(3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid has a molecular weight of 344.82 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 174437143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).