3-(fluoromethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 806398
• Molecular Formular: C10H11FN2O3S
• Molecular Mass: 258.2693432
• Monoisotopic Mass: 258.04744144
• SMILES: c1(cc2c(cc1)CC(NC2=O)CF)S(=O)(=O)N
• Canonical SMILES: FCC1NC(=O)c2c(C1)ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H11FN2O3S/c11-5-7-3-6-1-2-8(17(12,15)16)4-9(6)10(14)13-7/h1-2,4,7H,3,5H2,(H,13,14)(H2,12,15,16)
• InChIKey: VGSMRXDVYKBUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(fluoromethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: 3-(fluoromethyl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
• Synonyms: 3-(FLUOROMETHYL)-1-OXO-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Database IDs

• CAS Number: 780820-78-2

CALCULATED PROPERTIES

• Acid pKa: 9.923708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.045776308
• LogD (pH = 7.4): -0.046911903
• Log P: -0.045761716
• Molar Refractivity: 59.771 cm^3
• Polarizability: 23.105877 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%