2-(4-bromo-2-chlorobenzenesulfonamido)acetic acid

• ChemBase ID: 232782
• Molecular Formular: C8H7BrClNO4S
• Molecular Mass: 328.56748
• Monoisotopic Mass: 326.89676839
• SMILES: S(=O)(=O)(c1c(cc(cc1)Br)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H7BrClNO4S/c9-5-1-2-7(6(10)3-5)16(14,15)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)
• InChIKey: KLOLJDKVVISHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-bromo-2-chlorobenzenesulfonamidoacetic acid
• Synonyms: {[(4-bromo-2-chlorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04625527
• PubChem SID: 164288692
• PubChem CID: 2405285

CALCULATED PROPERTIES

• Acid pKa: 2.2353399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.423011
• LogD (pH = 7.4): -1.8928883
• Log P: 1.6537333
• Molar Refractivity: 61.6248 cm^3
• Polarizability: 24.954714 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.373

Product Information

• Purity: 95%