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

• ChemBase ID: 19056
• Molecular Formular: C9H8ClNO3S
• Molecular Mass: 245.68272
• Monoisotopic Mass: 244.9913418
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)Cl
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClNO3S/c10-15(13,14)7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
• InChIKey: ICRHXBNAKSHNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66657-42-9
• MDL Number: MFCD06655638
• PubChem SID: 160982363
• PubChem CID: 4962209

CALCULATED PROPERTIES

• Acid pKa: 13.024484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4629219
• LogD (pH = 7.4): 1.4629209
• Log P: 1.4629219
• Molar Refractivity: 58.3801 cm^3
• Polarizability: 22.457325 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Partition Coefficient: 1.25
• Hydrophobicity(logP): -0.676

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%