1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

• ChemBase ID: 18963
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc2c(N(C(=O)C)CCC2)cc1)Cl
• Canonical SMILES: CC(=O)N1CCCc2c1ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-8(14)13-6-2-3-9-7-10(17(12,15)16)4-5-11(9)13/h4-5,7H,2-3,6H2,1H3
• InChIKey: ZWAOGPPOUISAGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride
• IUPAC Traditional name: 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonyl chloride
• Synonyms: 1-Acetyl-1,2,3,4-tetrahydro-quinoline-6-sulfonyl chloride; 1-acetyl-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride; 1-acetyl-1,2,3,4-tetrahydro-6-quinolinesulfonyl chloride

Database IDs

• CAS Number: 868964-04-9
• MDL Number: MFCD07366466
• PubChem SID: 160982270
• PubChem CID: 16226794

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: 26.102402 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): -0.201

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%