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

• ChemBase ID: 290959
• Molecular Formular: C12H12BrNO3S
• Molecular Mass: 330.19758
• Monoisotopic Mass: 328.97212625
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)NCc1ccco1
• Canonical SMILES: Cc1cc(Br)cc(c1)S(=O)(=O)NCc1ccco1
• InChI: InChI=1S/C12H12BrNO3S/c1-9-5-10(13)7-12(6-9)18(15,16)14-8-11-3-2-4-17-11/h2-7,14H,8H2,1H3
• InChIKey: HWLMNIIANXRHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(furan-2-ylmethyl)-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(furan-2-ylmethyl)-5-methylbenzenesulfonamide
• Synonyms: 3-Bromo-N-(furan-2-ylmethyl)-5-methylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-90-7
• PubChem SID: 180676490
• PubChem CID: 46738693

CALCULATED PROPERTIES

• Acid pKa: 9.537388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.869811
• LogD (pH = 7.4): 2.8670535
• Log P: 2.8698463
• Molar Refractivity: 72.7801 cm^3
• Polarizability: 28.565838 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%