2-[(4-hydroxyphenyl)sulfanyl]acetic acid

• ChemBase ID: 237436
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: C(=O)(CSc1ccc(cc1)O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1)O
• InChI: InChI=1S/C8H8O3S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
• InChIKey: CZIOGAKNVFXOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxyphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-hydroxyphenyl)sulfanyl]acetic acid
• Synonyms: 2-[(4-hydroxyphenyl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD12784660
• PubChem SID: 164293346
• PubChem CID: 277285

CALCULATED PROPERTIES

• Acid pKa: 3.6840465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34972408
• LogD (pH = 7.4): -1.8515074
• Log P: 1.464547
• Molar Refractivity: 47.03 cm^3
• Polarizability: 18.201199 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.217

Product Information

• Purity: 95%