3-bromo-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 99985
• Molecular Formular: C12H9BrF3NO3S
• Molecular Mass: 384.1689696
• Monoisotopic Mass: 382.94386081
• SMILES: o1cccc1CNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)Br
• Canonical SMILES: Brc1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C12H9BrF3NO3S/c13-9-4-8(12(14,15)16)5-11(6-9)21(18,19)17-7-10-2-1-3-20-10/h1-6,17H,7H2
• InChIKey: HRTRAIORACJKEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(fur-2-ylmethyl)-5-(trifluoromethyl)benzenesulphonamide; 3-Bromo-5-[N-(fur-2-ylmethyl)sulphamoyl]benzotrifluoride; 3-Bromo-N-(furan-2-ylmethyl)-5-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 951884-84-7
• MDL Number: MFCD09801006
• PubChem SID: 162086231
• PubChem CID: 26986220

CALCULATED PROPERTIES

• Acid pKa: 9.3073635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2342136
• LogD (pH = 7.4): 3.2295437
• Log P: 3.2342734
• Molar Refractivity: 73.7126 cm^3
• Polarizability: 28.313755 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%