1-(2-methylpropanoyl)-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

• ChemBase ID: 276182
• Molecular Formular: C13H16ClNO3S
• Molecular Mass: 301.78904
• Monoisotopic Mass: 301.05394206
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C(C)C)CCCc2cc1)Cl
• Canonical SMILES: O=C(N1CCCc2c1cc(cc2)S(=O)(=O)Cl)C(C)C
• InChI: InChI=1S/C13H16ClNO3S/c1-9(2)13(16)15-7-3-4-10-5-6-11(8-12(10)15)19(14,17)18/h5-6,8-9H,3-4,7H2,1-2H3
• InChIKey: DTVKOHKFRUBMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838581
• PubChem SID: 164332092
• PubChem CID: 54594044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7493045
• LogD (pH = 7.4): 2.7493045
• Log P: 2.7493045
• Molar Refractivity: 75.3431 cm^3
• Polarizability: 29.75804 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%