2-bromo-5-[(propan-2-yl)sulfamoyl]benzoic acid

• ChemBase ID: 236580
• Molecular Formular: C10H12BrNO4S
• Molecular Mass: 322.17558
• Monoisotopic Mass: 320.96704087
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(c(c1)C(=O)O)Br)C
• InChI: InChI=1S/C10H12BrNO4S/c1-6(2)12-17(15,16)7-3-4-9(11)8(5-7)10(13)14/h3-6,12H,1-2H3,(H,13,14)
• InChIKey: JOYHRQMOHPQWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[(propan-2-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-bromo-5-(isopropylsulfamoyl)benzoic acid
• Synonyms: 2-bromo-5-[(isopropylamino)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD05988669
• PubChem SID: 164292490
• PubChem CID: 977948

CALCULATED PROPERTIES

• Acid pKa: 2.9174016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.53458494
• LogD (pH = 7.4): -1.4831749
• Log P: 2.0026712
• Molar Refractivity: 67.159 cm^3
• Polarizability: 26.499199 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%