2-(4-bromo-2,6-dichlorobenzenesulfonamido)acetic acid

• ChemBase ID: 232827
• Molecular Formular: C8H6BrCl2NO4S
• Molecular Mass: 363.01254
• Monoisotopic Mass: 360.85779604
• SMILES: S(=O)(=O)(c1c(cc(cc1Cl)Br)Cl)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c(Cl)cc(cc1Cl)Br
• InChI: InChI=1S/C8H6BrCl2NO4S/c9-4-1-5(10)8(6(11)2-4)17(15,16)12-3-7(13)14/h1-2,12H,3H2,(H,13,14)
• InChIKey: CPFMSAOWIALYPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,6-dichlorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 4-bromo-2,6-dichlorobenzenesulfonamidoacetic acid
• Synonyms: {[(4-bromo-2,6-dichlorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04627900
• PubChem SID: 164288737
• PubChem CID: 2408992

CALCULATED PROPERTIES

• Acid pKa: 2.228015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8272635
• LogD (pH = 7.4): -1.483146
• Log P: 2.257778
• Molar Refractivity: 66.4296 cm^3
• Polarizability: 26.986847 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.823

Product Information

• Purity: 95%