2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}acetic acid

• ChemBase ID: 257752
• Molecular Formular: C10H11ClO3S
• Molecular Mass: 246.71054
• Monoisotopic Mass: 246.01174289
• SMILES: C(=O)(O)CSCCOc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)CSCCOc1ccc(cc1)Cl
• InChI: InChI=1S/C10H11ClO3S/c11-8-1-3-9(4-2-8)14-5-6-15-7-10(12)13/h1-4H,5-7H2,(H,12,13)
• InChIKey: SENQEYBTQCBZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(4-chlorophenoxy)ethyl]sulfanyl}acetic acid
• Synonyms: {[2-(4-chlorophenoxy)ethyl]thio}acetic acid

Database IDs

• MDL Number: MFCD08444788
• PubChem SID: 164313662
• PubChem CID: 16228225

CALCULATED PROPERTIES

• Acid pKa: 3.7925365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6692333
• LogD (pH = 7.4): -0.8871564
• Log P: 2.3786378
• Molar Refractivity: 60.6841 cm^3
• Polarizability: 23.86655 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.826

Product Information

• Purity: 95%