2-[(2,5-dichlorophenyl)sulfanyl]-2-phenylacetic acid

• ChemBase ID: 271288
• Molecular Formular: C14H10Cl2O2S
• Molecular Mass: 313.199
• Monoisotopic Mass: 311.97785592
• SMILES: S(c1cc(ccc1Cl)Cl)C(C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C(c1ccccc1)Sc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C14H10Cl2O2S/c15-10-6-7-11(16)12(8-10)19-13(14(17)18)9-4-2-1-3-5-9/h1-8,13H,(H,17,18)
• InChIKey: IEHILMPEHGMAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dichlorophenyl)sulfanyl]-2-phenylacetic acid
• IUPAC Traditional name: [(2,5-dichlorophenyl)sulfanyl](phenyl)acetic acid
• Synonyms: 2-[(2,5-dichlorophenyl)sulfanyl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD09713252
• PubChem SID: 164327198
• PubChem CID: 20993566

CALCULATED PROPERTIES

• Acid pKa: 3.6132808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0300863
• LogD (pH = 7.4): 1.5742723
• Log P: 4.912631
• Molar Refractivity: 79.0166 cm^3
• Polarizability: 30.932432 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.774

Product Information

• Purity: 95%