2-bromo-5-(cyclopropylsulfamoyl)benzoic acid

• ChemBase ID: 249101
• Molecular Formular: C10H10BrNO4S
• Molecular Mass: 320.1597
• Monoisotopic Mass: 318.95139081
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)NC1CC1
• Canonical SMILES: OC(=O)c1cc(ccc1Br)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C10H10BrNO4S/c11-9-4-3-7(5-8(9)10(13)14)17(15,16)12-6-1-2-6/h3-6,12H,1-2H2,(H,13,14)
• InChIKey: NGOFHWMILIWKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655613
• PubChem SID: 164305011
• PubChem CID: 4962179

CALCULATED PROPERTIES

• Acid pKa: 2.9173913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84241265
• LogD (pH = 7.4): -1.7910033
• Log P: 1.6948527
• Molar Refractivity: 65.2028 cm^3
• Polarizability: 25.81163 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%