1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-8-ol

• ChemBase ID: 230137
• Molecular Formular: C15H14FNO3S
• Molecular Mass: 307.3399632
• Monoisotopic Mass: 307.06784253
• SMILES: S(=O)(=O)(N1c2c(O)cccc2CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCc2c1c(O)ccc2
• InChI: InChI=1S/C15H14FNO3S/c16-12-6-8-13(9-7-12)21(19,20)17-10-2-4-11-3-1-5-14(18)15(11)17/h1,3,5-9,18H,2,4,10H2
• InChIKey: YXPILEOCYYDRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzenesulfonyl)-1,2,3,4-tetrahydroquinolin-8-ol
• IUPAC Traditional name: 1-(4-fluorobenzenesulfonyl)-3,4-dihydro-2H-quinolin-8-ol
• Synonyms: 1-(4-Fluoro-benzenesulfonyl)-1,2,3,4-tetrahydro-quinolin-8-ol

Database IDs

• MDL Number: MFCD03066469
• PubChem SID: 164286047
• PubChem CID: 1228696

CALCULATED PROPERTIES

• Acid pKa: 9.047981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.658059
• LogD (pH = 7.4): 3.6485822
• Log P: 3.658181
• Molar Refractivity: 77.8948 cm^3
• Polarizability: 30.291391 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%