2-[2-(phenylsulfanyl)phenyl]acetic acid

• ChemBase ID: 80347
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: S(c1ccccc1CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1ccccc1Sc1ccccc1
• InChI: InChI=1S/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
• InChIKey: JMIYLNQBNSEKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(phenylsulfanyl)phenyl]acetic acid
• Synonyms: 2-[2-(Phenylthio)phenyl]acetic acid

Database IDs

• CAS Number: 1527-17-9
• MDL Number: MFCD01312192
• PubChem SID: 162067467
• PubChem CID: 15211

CALCULATED PROPERTIES

• Acid pKa: 4.155644
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.438993
• LogD (pH = 7.4): 0.7366027
• Log P: 3.7997437
• Molar Refractivity: 70.0497 cm^3
• Polarizability: 27.149405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%