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

• ChemBase ID: 243901
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)C(C2)(C)C)cc1)Cl
• Canonical SMILES: O=C1Nc2ccc(cc2CC1(C)C)S(=O)(=O)Cl
• InChI: InChI=1S/C11H12ClNO3S/c1-11(2)6-7-5-8(17(12,15)16)3-4-9(7)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: VUXLVVDLLQRTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride
• IUPAC Traditional name: 3,3-dimethyl-2-oxo-1,4-dihydroquinoline-6-sulfonyl chloride
• Synonyms: 3,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonyl chloride

Database IDs

• MDL Number: MFCD21874929
• PubChem SID: 164299811
• PubChem CID: 71695540

CALCULATED PROPERTIES

• Acid pKa: 12.784759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5619226
• LogD (pH = 7.4): 2.5619206
• Log P: 2.5619226
• Molar Refractivity: 67.4556 cm^3
• Polarizability: 26.103008 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.362

Product Information

• Purity: 95%