(2S)-3-chloro-2-(4-methylphenyl)propanoic acid

C10H11ClO2 — CID 54042500

IUPAC(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CCl)C(=O)O)cc1
InChIInChI=1S/C10H11ClO2/c1-7-2-4-8(5-3-7)9(6-11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyLNIDSJAMIGDMMW-VIFPVBQESA-N
MW198.65 g/mol
LogP2.40
Rot. Bonds3

About (2S)-3-chloro-2-(4-methylphenyl)propanoic acid

(2S)-3-chloro-2-(4-methylphenyl)propanoic acid (PubChem CID 54042500) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is (2S)-3-chloro-2-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
PubChem CID54042500
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name(2S)-3-chloro-2-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CCl)C(=O)O)cc1
InChIInChI=1S/C10H11ClO2/c1-7-2-4-8(5-3-7)9(6-11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-/m0/s1
InChIKeyLNIDSJAMIGDMMW-VIFPVBQESA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 79436339
3-(2,5-dimethylphenyl)-2-(4-methylphenyl)propanoic acid
CID 79435899
2-(4-ethylphenyl)-3-(4-methylphenyl)propanoic acid
CID 82092601
(2R)-2-(4-methylphenyl)-4-phenylbutanoic acid
CID 94724465
3-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)propanoic acid
CID 82160685
3-(2,4-dichlorophenyl)-2-(4-methylphenyl)propanoic acid
CID 79436659
2-(4-methylphenyl)-4-phenylsulfanylbutanoic acid
CID 79435988
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
4-(2-hydroxyethylamino)-2-(4-methylphenyl)-4-oxobutanoic acid
CID 79437298
(2S)-2-(4-methylphenyl)-2-nitrosoacetic acid
CID 89021238
(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
4-bromo-3-(4-methylphenyl)butan-2-one
CID 90423564

Frequently Asked Questions

What is the IUPAC name of (2S)-3-chloro-2-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-3-chloro-2-(4-methylphenyl)propanoic acid (CID 54042500) is (2S)-3-chloro-2-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-3-chloro-2-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-3-chloro-2-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CCl)C(=O)O)cc1.
What is the InChIKey of (2S)-3-chloro-2-(4-methylphenyl)propanoic acid?
The InChIKey is LNIDSJAMIGDMMW-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7-2-4-8(5-3-7)9(6-11)10(12)13/h2-5,9H,6H2,1H3,(H,12,13)/t9-/m0/s1.
What are the key properties of (2S)-3-chloro-2-(4-methylphenyl)propanoic acid?
(2S)-3-chloro-2-(4-methylphenyl)propanoic acid has a molecular weight of 198.65 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-chloro-2-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 54042500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).