4-[(7-chloroquinolin-4-yl)sulfanyl]phenol

• ChemBase ID: 234999
• Molecular Formular: C15H10ClNOS
• Molecular Mass: 287.764
• Monoisotopic Mass: 287.01716263
• SMILES: c12c(Sc3ccc(cc3)O)ccnc1cc(cc2)Cl
• Canonical SMILES: Oc1ccc(cc1)Sc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C15H10ClNOS/c16-10-1-6-13-14(9-10)17-8-7-15(13)19-12-4-2-11(18)3-5-12/h1-9,18H
• InChIKey: LLPPRQSMHZRHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-chloroquinolin-4-yl)sulfanyl]phenol
• IUPAC Traditional name: 4-[(7-chloroquinolin-4-yl)sulfanyl]phenol
• Synonyms: 4-[(7-chloroquinolin-4-yl)sulfanyl]phenol

Database IDs

• MDL Number: MFCD12863269
• PubChem SID: 164290909
• PubChem CID: 54911403

CALCULATED PROPERTIES

• Acid pKa: 9.246212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6171308
• LogD (pH = 7.4): 4.613985
• Log P: 4.620129
• Molar Refractivity: 79.4491 cm^3
• Polarizability: 32.05586 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 4.66

Product Information

• Purity: 95%