3-(2,5-dibromobenzenesulfonamido)propanoic acid

• ChemBase ID: 232054
• Molecular Formular: C9H9Br2NO4S
• Molecular Mass: 387.04506
• Monoisotopic Mass: 384.86190277
• SMILES: S(=O)(=O)(c1cc(ccc1Br)Br)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cc(Br)ccc1Br
• InChI: InChI=1S/C9H9Br2NO4S/c10-6-1-2-7(11)8(5-6)17(15,16)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
• InChIKey: WVKRCAMJZIMTTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dibromobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(2,5-dibromobenzenesulfonamido)propanoic acid
• Synonyms: 3-(2,5-Dibromo-benzenesulfonylamino)-propionic acid

Database IDs

• MDL Number: MFCD03988213
• PubChem SID: 164287964
• PubChem CID: 2433178

CALCULATED PROPERTIES

• Acid pKa: 2.3323483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95612663
• LogD (pH = 7.4): -1.4915584
• Log P: 2.055454
• Molar Refractivity: 69.1422 cm^3
• Polarizability: 27.842358 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.4

Product Information

• Purity: 95%