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

• ChemBase ID: 806480
• Molecular Formular: C10H9ClFNO3S
• Molecular Mass: 277.6997632
• Monoisotopic Mass: 276.99757005
• SMILES: c1(cc2c(cc1)CC(NC2=O)CF)S(=O)(=O)Cl
• Canonical SMILES: FCC1NC(=O)c2c(C1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C10H9ClFNO3S/c11-17(15,16)8-2-1-6-3-7(5-12)13-10(14)9(6)4-8/h1-2,4,7H,3,5H2,(H,13,14)
• InChIKey: PTBHATGROQLQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 247050-23-3

CALCULATED PROPERTIES

• Acid pKa: 13.770609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2945105
• LogD (pH = 7.4): 1.2945104
• Log P: 1.2945105
• Molar Refractivity: 61.8073 cm^3
• Polarizability: 23.915709 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%