2-[(3-methoxyphenyl)sulfanyl]acetic acid

• ChemBase ID: 259645
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(=O)(CSc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)O
• InChI: InChI=1S/C9H10O3S/c1-12-7-3-2-4-8(5-7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: LMSQEBMMWJHLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-methoxyphenyl)sulfanyl]acetic acid
• Synonyms: 2-[(3-methoxyphenyl)sulfanyl]acetic acid; [(3-methoxyphenyl)thio]acetic acid

Database IDs

• CAS Number: 3996-32-5
• MDL Number: MFCD03426971
• PubChem SID: 164315555
• PubChem CID: 820084

CALCULATED PROPERTIES

• Acid pKa: 3.8089254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.083134346
• LogD (pH = 7.4): -1.6478199
• Log P: 1.6104411
• Molar Refractivity: 51.5123 cm^3
• Polarizability: 20.10527 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%