(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid

C15H17ClO5S — CID 21051849

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO5S/c1-22(20,21)14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,12H,2,4,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1
InChIKeySBLBBEKWCCZEQM-JOYOIKCWSA-N
MW344.82 g/mol
LogP2.67
Rot. Bonds5

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid (PubChem CID 21051849) has the molecular formula C15H17ClO5S and a molecular weight of 344.82 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
PubChem CID21051849
Molecular FormulaC15H17ClO5S
Molecular Weight344.82 g/mol
Exact Mass344.05
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C15H17ClO5S/c1-22(20,21)14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,12H,2,4,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1
InChIKeySBLBBEKWCCZEQM-JOYOIKCWSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid (CID 21051849) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid is CS(=O)(=O)c1ccc([C@@H](C[C@H]2CCC(=O)C2)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
The InChIKey is SBLBBEKWCCZEQM-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H17ClO5S/c1-22(20,21)14-5-3-10(8-13(14)16)12(15(18)19)7-9-2-4-11(17)6-9/h3,5,8-9,12H,2,4,6-7H2,1H3,(H,18,19)/t9-,12+/m0/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid?
(2R)-2-(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 (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 21051849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).