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

• ChemBase ID: 232890
• Molecular Formular: C8H6BrF2NO4S
• Molecular Mass: 330.1033464
• Monoisotopic Mass: 328.91689712
• SMILES: S(=O)(=O)(c1c(cc(cc1Br)F)F)NCC(=O)O
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1c(F)cc(cc1Br)F
• InChI: InChI=1S/C8H6BrF2NO4S/c9-5-1-4(10)2-6(11)8(5)17(15,16)12-3-7(13)14/h1-2,12H,3H2,(H,13,14)
• InChIKey: ZQCWRKUFGZPDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4,6-difluorobenzenesulfonamido)acetic acid
• IUPAC Traditional name: 2-bromo-4,6-difluorobenzenesulfonamidoacetic acid
• Synonyms: {[(2-bromo-4,6-difluorophenyl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD04629612
• PubChem SID: 164288800
• PubChem CID: 2443162

CALCULATED PROPERTIES

• Acid pKa: 2.0959005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8324414
• LogD (pH = 7.4): -2.4861856
• Log P: 1.3350924
• Molar Refractivity: 57.2528 cm^3
• Polarizability: 22.768545 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%