2-[(1-hydroxy-2-oxo-2-phenylethyl)sulfanyl]acetic acid

• ChemBase ID: 249928
• Molecular Formular: C10H10O4S
• Molecular Mass: 226.249
• Monoisotopic Mass: 226.0299798
• SMILES: C(=O)(C(SCC(=O)O)O)c1ccccc1
• Canonical SMILES: OC(C(=O)c1ccccc1)SCC(=O)O
• InChI: InChI=1S/C10H10O4S/c11-8(12)6-15-10(14)9(13)7-4-2-1-3-5-7/h1-5,10,14H,6H2,(H,11,12)
• InChIKey: PXMFTQGDYRMEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-2-oxo-2-phenylethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-hydroxy-2-oxo-2-phenylethyl)sulfanyl]acetic acid
• Synonyms: [(1-hydroxy-2-oxo-2-phenylethyl)thio]acetic acid

Database IDs

• CAS Number: 37510-29-5
• MDL Number: MFCD04633145
• PubChem SID: 164305838
• PubChem CID: 4315584

CALCULATED PROPERTIES

• Acid pKa: 3.7151906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76175296
• LogD (pH = 7.4): -2.2769196
• Log P: 1.0223777
• Molar Refractivity: 56.3716 cm^3
• Polarizability: 22.00944 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.524

Product Information

• Purity: 95%