2-[(3,4-dimethoxyphenyl)sulfanyl]acetic acid

• ChemBase ID: 79247
• Molecular Formular: C10H12O4S
• Molecular Mass: 228.26488
• Monoisotopic Mass: 228.04562986
• SMILES: S(c1cc(c(cc1)OC)OC)CC(=O)O
• Canonical SMILES: COc1cc(SCC(=O)O)ccc1OC
• InChI: InChI=1S/C10H12O4S/c1-13-8-4-3-7(5-9(8)14-2)15-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
• InChIKey: ANVXBTSSFGHHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)sulfanyl]acetic acid
• Synonyms: 2-(3,4-Dimethoxyphenylthio)acetic acid; (3,4-Dimethoxyphenylthio)acetic acid; 2-(3,4-二甲氧基苯基硫代)乙酸

Database IDs

• CAS Number: 95735-63-0
• MDL Number: MFCD00052112
• PubChem SID: 162044010
• PubChem CID: 725038

CALCULATED PROPERTIES

• Acid pKa: 3.6156962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.427444
• LogD (pH = 7.4): -1.8847277
• Log P: 1.4527699
• Molar Refractivity: 57.9755 cm^3
• Polarizability: 22.648504 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-103°C; 101-103°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%