4-(2,5-dibromobenzenesulfonamido)benzoic acid

• ChemBase ID: 234125
• Molecular Formular: C13H9Br2NO4S
• Molecular Mass: 435.08786
• Monoisotopic Mass: 432.86190277
• SMILES: S(=O)(=O)(c1cc(ccc1Br)Br)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Brc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)O)Br
• InChI: InChI=1S/C13H9Br2NO4S/c14-9-3-6-11(15)12(7-9)21(19,20)16-10-4-1-8(2-5-10)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: VFTDAHOGQNHFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dibromobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(2,5-dibromobenzenesulfonamido)benzoic acid
• Synonyms: 4-{[(2,5-dibromophenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD04637853
• PubChem SID: 164290035
• PubChem CID: 2404402

CALCULATED PROPERTIES

• Acid pKa: 4.4881754
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6005547
• LogD (pH = 7.4): 0.5895323
• Log P: 3.6559992
• Molar Refractivity: 85.392 cm^3
• Polarizability: 33.494007 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.985

Product Information

• Purity: 95%