5-bromo-3-fluoro-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 282527
• Molecular Formular: C7H7BrFNO3S
• Molecular Mass: 284.1027832
• Monoisotopic Mass: 282.93140431
• SMILES: S(=O)(=O)(c1c(c(cc(c1)Br)F)OC)N
• Canonical SMILES: COc1c(F)cc(cc1S(=O)(=O)N)Br
• InChI: InChI=1S/C7H7BrFNO3S/c1-13-7-5(9)2-4(8)3-6(7)14(10,11)12/h2-3H,1H3,(H2,10,11,12)
• InChIKey: ORXKCNHKUCAFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-fluoro-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-bromo-3-fluoro-2-methoxybenzenesulfonamide
• Synonyms: 5-bromo-3-fluoro-2-methoxybenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD18089636
• PubChem SID: 180668058
• PubChem CID: 50989185

CALCULATED PROPERTIES

• Acid pKa: 8.244676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3323679
• LogD (pH = 7.4): 1.2820401
• Log P: 1.3330599
• Molar Refractivity: 52.5183 cm^3
• Polarizability: 21.038952 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.096

Product Information

• Purity: 95%