3-bromo-4-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 270619
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)Br)N(C)C
• Canonical SMILES: Brc1cc(ccc1S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C9H10BrNO4S/c1-11(2)16(14,15)8-4-3-6(9(12)13)5-7(8)10/h3-5H,1-2H3,(H,12,13)
• InChIKey: PVZZRMYVFSLWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-(dimethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 3-bromo-4-(dimethylsulfamoyl)benzoic acid
• Synonyms: 3-bromo-4-(dimethylsulfamoyl)benzoic acid

Database IDs

• MDL Number: MFCD11131893
• PubChem SID: 164326529
• PubChem CID: 28399652

CALCULATED PROPERTIES

• Acid pKa: 3.4078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6271491
• LogD (pH = 7.4): -1.9479667
• Log P: 1.4529643
• Molar Refractivity: 62.8883 cm^3
• Polarizability: 24.703451 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%