2-[(diphenylmethyl)sulfanyl]acetic acid

• ChemBase ID: 233977
• Molecular Formular: C15H14O2S
• Molecular Mass: 258.33546
• Monoisotopic Mass: 258.07145069
• SMILES: S(C(c1ccccc1)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CSC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H14O2S/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
• InChIKey: HTHFEDOFDBZPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diphenylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(diphenylmethyl)sulfanyl]acetic acid
• Synonyms: (benzhydrylthio)acetic acid; 2-(Benzhydrylthio)acetic acid

Database IDs

• CAS Number: 63547-22-8
• MDL Number: MFCD05262040
• PubChem SID: 164289887
• PubChem CID: 2077886

CALCULATED PROPERTIES

• Acid pKa: 4.40588
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.565226
• LogD (pH = 7.4): 0.80792385
• Log P: 3.6913862
• Molar Refractivity: 74.1177 cm^3
• Polarizability: 29.025194 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.381

Product Information

• Purity: 95%; 97%