3-(benzylsulfamoyl)-5-bromobenzoic acid

• ChemBase ID: 624632
• Molecular Formular: C14H12BrNO4S
• Molecular Mass: 370.21838
• Monoisotopic Mass: 368.96704087
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)Br)NCc1ccccc1
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)NCc1ccccc1)C(=O)O
• InChI: InChI=1S/C14H12BrNO4S/c15-12-6-11(14(17)18)7-13(8-12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
• InChIKey: SYRWENWLQYOZNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfamoyl)-5-bromobenzoic acid
• IUPAC Traditional name: 3-(benzylsulfamoyl)-5-bromobenzoic acid
• Synonyms: 3-[(benzylamino)sulfonyl]-5-bromobenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6027186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0609952
• LogD (pH = 7.4): -0.3911332
• Log P: 2.9537613
• Molar Refractivity: 82.6042 cm^3
• Polarizability: 32.267754 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.01
• LOG S: -5.32
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4