ethyl 4-chloro-2-[4-(fluorosulfonyl)phenyl]quinoline-6-carboxylate

• ChemBase ID: 139880
• Molecular Formular: C18H13ClFNO4S
• Molecular Mass: 393.8165232
• Monoisotopic Mass: 393.0237848
• SMILES: CCOC(=O)c1ccc2c(c1)c(cc(n2)c1ccc(cc1)S(=O)(=O)F)Cl
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(Cl)cc(n2)c1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C18H13ClFNO4S/c1-2-25-18(22)12-5-8-16-14(9-12)15(19)10-17(21-16)11-3-6-13(7-4-11)26(20,23)24/h3-10H,2H2,1H3
• InChIKey: IAEGOMJZXABRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-[4-(fluorosulfonyl)phenyl]quinoline-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-[4-(fluorosulfonyl)phenyl]quinoline-6-carboxylate
• Synonyms: Ethyl 4-chloro-2-(4-fluorosulfonylphenyl)-6-quinolinecarboxylate; 4-氯-2-(4-氟磺酰苯基)-6-喹啉羧酸乙酯

Database IDs

• CAS Number: 64415-12-9
• MDL Number: MFCD00006746
• PubChem SID: 162234127
• PubChem CID: 97450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.786842
• LogD (pH = 7.4): 4.7870173
• Log P: 4.7870197
• Molar Refractivity: 95.8814 cm^3
• Polarizability: 39.882824 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C18H13ClFNO4S