2-({[5-chloro-2-(difluoromethoxy)phenyl]methyl}sulfanyl)ethan-1-ol

• ChemBase ID: 230283
• Molecular Formular: C10H11ClF2O2S
• Molecular Mass: 268.7079464
• Monoisotopic Mass: 268.01363471
• SMILES: c1(c(OC(F)F)ccc(c1)Cl)CSCCO
• Canonical SMILES: OCCSCc1cc(Cl)ccc1OC(F)F
• InChI: InChI=1S/C10H11ClF2O2S/c11-8-1-2-9(15-10(12)13)7(5-8)6-16-4-3-14/h1-2,5,10,14H,3-4,6H2
• InChIKey: DGFBKYUIGSFJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-chloro-2-(difluoromethoxy)phenyl]methyl}sulfanyl)ethan-1-ol
• IUPAC Traditional name: 2-({[5-chloro-2-(difluoromethoxy)phenyl]methyl}sulfanyl)ethanol
• Synonyms: 2-(5-Chloro-2-difluoromethoxy-benzylsulfanyl)-ethanol

Database IDs

• MDL Number: MFCD03152271
• PubChem SID: 164286193
• PubChem CID: 2344506

CALCULATED PROPERTIES

• Acid pKa: 15.5412245
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.267619
• LogD (pH = 7.4): 3.267619
• Log P: 3.267619
• Molar Refractivity: 61.3259 cm^3
• Polarizability: 23.513287 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.127

Product Information

• Purity: 95%