3-(3-bromobenzenesulfonamido)propanoic acid

• ChemBase ID: 237900
• Molecular Formular: C9H10BrNO4S
• Molecular Mass: 308.149
• Monoisotopic Mass: 306.95139081
• SMILES: S(=O)(=O)(c1cc(Br)ccc1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO4S/c10-7-2-1-3-8(6-7)16(14,15)11-5-4-9(12)13/h1-3,6,11H,4-5H2,(H,12,13)
• InChIKey: JBXKHAAFCMCAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(3-bromobenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(3-bromophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06351000
• PubChem SID: 164293810
• PubChem CID: 2094175

CALCULATED PROPERTIES

• Acid pKa: 2.7900944
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3628199
• LogD (pH = 7.4): -2.2110257
• Log P: 1.2867013
• Molar Refractivity: 61.5194 cm^3
• Polarizability: 24.724283 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.932

Product Information

• Purity: 95%