(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid

C14H15ClO5S — CID 67191351

IUPAC(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CC(=O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO5S/c1-21(19,20)13-3-2-9(7-12(13)15)11(14(17)18)6-8-4-10(16)5-8/h2-3,7-8,11H,4-6H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyLPRKTXUNZYSYON-LLVKDONJSA-N
MW330.79 g/mol
LogP2.28
Rot. Bonds5

About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid

(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid (PubChem CID 67191351) has the molecular formula C14H15ClO5S and a molecular weight of 330.79 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
PubChem CID67191351
Molecular FormulaC14H15ClO5S
Molecular Weight330.79 g/mol
Exact Mass330.03
IUPAC Name(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
SMILESCS(=O)(=O)c1ccc([C@@H](CC2CC(=O)C2)C(=O)O)cc1Cl
InChIInChI=1S/C14H15ClO5S/c1-21(19,20)13-3-2-9(7-12(13)15)11(14(17)18)6-8-4-10(16)5-8/h2-3,7-8,11H,4-6H2,1H3,(H,17,18)/t11-/m1/s1
InChIKeyLPRKTXUNZYSYON-LLVKDONJSA-N
XLogP2.28
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methanesulfonylphenyl)propanoic acid
CID 61238468
(E)-2-(3-chlorophenyl)-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654029
(E)-3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 71654030
3-Chloro-4-(methylthio)phenylacetic acid
CID 12067650
(R)-2-(3-Chloro-4-(methylsulfonyl)phenyl)-3-cyclopentylpropanoic acid
CID 12067655
(R)-2-(3-chloro-4-methanesulfonyl-phenyl)-3-((R)-3-oxo-cyclopentyl)-propionic acid
CID 21051849
2-(3-Chloro-4-(methylsulfonyl)phenyl)acetic acid
CID 21959046
(2E)-2-[3-chloro-4-(methylsulfonyl)phenyl]-3-cyclopentylacrylic acid
CID 53348310
2-(3-Chloro-4-methanesulfonyl-phenyl)-3-cyclopentyl-propionic acid methyl ester
CID 54447124
(alphaR)-3-Chloro-4-(methylthio)-alpha-[[(1R)-3-oxocyclopentyl]methyl]benzeneacetic acid
CID 66559576
(-)-methyl (R)-2-(3-chloro-4-(methylsulfonyl)phenyl)-3-cyclopentylpropanoate
CID 134820858
methyl (2R)-2-(3-chloro-4-(methylsulfonyl)phenyl)-3-(3-oxocyclopentyl)propanoate
CID 134820880

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid (CID 67191351) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid is CS(=O)(=O)c1ccc([C@@H](CC2CC(=O)C2)C(=O)O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid?
The InChIKey is LPRKTXUNZYSYON-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15ClO5S/c1-21(19,20)13-3-2-9(7-12(13)15)11(14(17)18)6-8-4-10(16)5-8/h2-3,7-8,11H,4-6H2,1H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid has a molecular weight of 330.79 g/mol, XLogP of 2.28, 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-(3-oxocyclobutyl)propanoic acid is sourced from PubChem (CID 67191351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).