1-acetyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

• ChemBase ID: 275718
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C)CCCc2cc1)Cl
• Canonical SMILES: CC(=O)N1CCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-8(14)13-6-2-3-9-4-5-10(7-11(9)13)17(12,15)16/h4-5,7H,2-3,6H2,1H3
• InChIKey: BNTAJXLAMIAZOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride
• IUPAC Traditional name: 1-acetyl-3,4-dihydro-2H-quinoline-7-sulfonyl chloride
• Synonyms: 1-acetyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD18838580
• PubChem SID: 164331628
• PubChem CID: 54593827

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5057825
• LogD (pH = 7.4): 1.5057825
• Log P: 1.5057825
• Molar Refractivity: 66.1417 cm^3
• Polarizability: 26.102518 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.201

Product Information

• Purity: 95%