1-propanoyl-1,2,3,4-tetrahydroquinoline-7-sulfonyl chloride

• ChemBase ID: 276179
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(c1cc2N(C(=O)CC)CCCc2cc1)Cl
• Canonical SMILES: CCC(=O)N1CCCc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C12H14ClNO3S/c1-2-12(15)14-7-3-4-9-5-6-10(8-11(9)14)18(13,16)17/h5-6,8H,2-4,7H2,1H3
• InChIKey: PICBATXLCHOZBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382064
• PubChem SID: 164332089
• PubChem CID: 54594042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2063184
• LogD (pH = 7.4): 2.2063184
• Log P: 2.2063184
• Molar Refractivity: 70.7686 cm^3
• Polarizability: 27.929253 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%