3-(4-bromobenzenesulfonyl)-2-methylpropanoic acid

• ChemBase ID: 89637
• Molecular Formular: C10H11BrO4S
• Molecular Mass: 307.16094
• Monoisotopic Mass: 305.95614183
• SMILES: Brc1ccc(cc1)S(=O)(=O)CC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)CS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO4S/c1-7(10(12)13)6-16(14,15)9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
• InChIKey: DGRVNRNXPFQHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromobenzenesulfonyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(4-bromobenzenesulfonyl)-2-methylpropanoic acid
• Synonyms: 3-[(4-bromobenzene)sulfonyl]-2-methylpropanoic acid; 3-[(4-Bromophenyl)sulphonyl]-2-methylpropionic acid; 4-Bromophenyl 2-carboxyprop-1-yl sulphone; 3-[(4-Bromophenyl)sulphonyl]-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD10024398
• PubChem SID: 162104722
• PubChem CID: 43538308

CALCULATED PROPERTIES

• Acid pKa: 2.795511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6523088
• LogD (pH = 7.4): -1.5019164
• Log P: 1.9924785
• Molar Refractivity: 62.9599 cm^3
• Polarizability: 25.350382 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.753

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive

Product Information

• Purity: 95%