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

• ChemBase ID: 137057
• Molecular Formular: C18H14FNO5S
• Molecular Mass: 375.3708632
• Monoisotopic Mass: 375.05767177
• SMILES: CCOC(=O)c1ccc2c(c1)c(cc(n2)c1ccc(cc1)S(=O)(=O)F)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(O)cc(n2)c1ccc(cc1)S(=O)(=O)F
• InChI: InChI=1S/C18H14FNO5S/c1-2-25-18(22)12-5-8-15-14(9-12)17(21)10-16(20-15)11-3-6-13(7-4-11)26(19,23)24/h3-10H,2H2,1H3,(H,20,21)
• InChIKey: RPVWQFIPQQFZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80789-71-5
• MDL Number: MFCD00006747
• PubChem SID: 162231322
• PubChem CID: 276750

CALCULATED PROPERTIES

• Acid pKa: 9.8541765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8792994
• LogD (pH = 7.4): 3.8779142
• Log P: 3.8794096
• Molar Refractivity: 93.0575 cm^3
• Polarizability: 38.599052 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C18H14FNO5S