2-bromo-5-(dimethylsulfamoyl)benzoic acid

• ChemBase ID: 238662
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)N(C)C
• InChI: InChI=1S/C9H10BrNO4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,1-2H3,(H,12,13)
• InChIKey: ZZZSJGQAGWIFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(dimethylsulfamoyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(dimethylsulfamoyl)benzoic acid
• Synonyms: 2-bromo-5-[(dimethylamino)sulfonyl]benzoic acid

Database IDs

• CAS Number: 3285-51-6
• MDL Number: MFCD06355948
• PubChem SID: 164294572
• PubChem CID: 2492693

CALCULATED PROPERTIES

• Acid pKa: 2.9167404
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0848598
• LogD (pH = 7.4): -2.030715
• Log P: 1.4529643
• Molar Refractivity: 62.8883 cm^3
• Polarizability: 24.700735 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.502

Product Information

• Purity: 95%