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

• ChemBase ID: 276183
• Molecular Formular: C13H14ClNO3S
• Molecular Mass: 299.77316
• Monoisotopic Mass: 299.03829199
• SMILES: S(=O)(=O)(c1cc2N(C(=O)C3CC3)CCCc2cc1)Cl
• Canonical SMILES: O=C(N1CCCc2c1cc(cc2)S(=O)(=O)Cl)C1CC1
• InChI: InChI=1S/C13H14ClNO3S/c14-19(17,18)11-6-5-9-2-1-7-15(12(9)8-11)13(16)10-3-4-10/h5-6,8,10H,1-4,7H2
• InChIKey: YPRABPYUPRDMJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382065
• PubChem SID: 164332093
• PubChem CID: 54594045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2855787
• LogD (pH = 7.4): 2.2855787
• Log P: 2.2855787
• Molar Refractivity: 73.5409 cm^3
• Polarizability: 29.045519 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.383

Product Information

• Purity: 95%