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

• ChemBase ID: 244927
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: S(c1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1SCC(=O)O
• InChI: InChI=1S/C9H10O3S/c1-12-7-4-2-3-5-8(7)13-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: UGPJOWVEIXPMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01028311
• PubChem SID: 164300837
• PubChem CID: 607710

CALCULATED PROPERTIES

• Acid pKa: 3.818671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07372334
• LogD (pH = 7.4): -1.6432674
• Log P: 1.6104411
• Molar Refractivity: 51.5123 cm^3
• Polarizability: 20.110117 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%