4-(4-methanesulfonylphenyl)-4-oxobutanoic acid

• ChemBase ID: 52508
• Molecular Formular: C11H12O5S
• Molecular Mass: 256.27498
• Monoisotopic Mass: 256.04054448
• SMILES: C(=O)(CCC(=O)c1ccc(cc1)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C11H12O5S/c1-17(15,16)9-4-2-8(3-5-9)10(12)6-7-11(13)14/h2-5H,6-7H2,1H3,(H,13,14)
• InChIKey: LOIRMIGGBFNYOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-4-oxobutanoic acid
• Synonyms: 3-(4-Methylsulfonylbenzoyl)propionic acid; 3-(4-Methanesulfonylbenzoyl)propionic acid; 3-(4-Methylsulfonylbenzoyl)propionic acid; 3-(4-甲基磺酰基苯甲酰)丙酸

Database IDs

• CAS Number: 7028-79-7
• MDL Number: MFCD00082738
• Beilstein Number: 2134110
• PubChem SID: 162057271
• PubChem CID: 603015

CALCULATED PROPERTIES

• Acid pKa: 3.0582302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.21316
• LogD (pH = 7.4): -3.2711933
• Log P: 0.19606462
• Molar Refractivity: 61.3577 cm^3
• Polarizability: 24.338764 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C; 168-172°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98%