2-chloro-1-(1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-6-yl)ethan-1-one

• ChemBase ID: 244682
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)CCl)cc2)CCC1)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)C
• InChI: InChI=1S/C12H14ClNO3S/c1-18(16,17)14-6-2-3-9-7-10(12(15)8-13)4-5-11(9)14/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: XODMWNSSCCESPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1-methanesulfonyl-1,2,3,4-tetrahydroquinolin-6-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-methanesulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
• Synonyms: 2-chloro-1-[1-(methylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl]ethanone

Database IDs

• MDL Number: MFCD06382837
• PubChem SID: 164300592
• PubChem CID: 2474238

CALCULATED PROPERTIES

• Acid pKa: 15.55781
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1495095
• LogD (pH = 7.4): 1.1495095
• Log P: 1.1495095
• Molar Refractivity: 70.7045 cm^3
• Polarizability: 27.894503 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%