3-(4-methanesulfonylphenyl)propanoic acid

• ChemBase ID: 10168
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(=O)(=O)(c1ccc(cc1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H12O4S/c1-15(13,14)9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
• InChIKey: ZZZBVBATZOAPQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methanesulfonylphenyl)propanoic acid
• IUPAC Traditional name: 3-(4-methanesulfonylphenyl)propanoic acid
• Synonyms: 3-(4-Methylsulphonylphenyl)propionic acid; 3-[4-(Methylsulfonyl)phenyl]propionic acid; 3-{4-(Methylsulfonyl)benzene}-1-propanoic acid; 3-[4-(METHYLSULFONYL)PHENYL]PROPANOIC ACID

Database IDs

• CAS Number: 387350-46-1; 136725-53-6
• MDL Number: MFCD01319236
• PubChem SID: 160973475
• PubChem CID: 2736960

CALCULATED PROPERTIES

• Acid pKa: 3.4935057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.102046
• LogD (pH = 7.4): -2.4814434
• Log P: 0.89587134
• Molar Refractivity: 55.9702 cm^3
• Polarizability: 22.395992 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-172°C; 173-177°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%