2-methoxy-4-(methylsulfanyl)benzoic acid

• ChemBase ID: 251297
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: c1(c(cc(cc1)SC)OC)C(=O)O
• Canonical SMILES: COc1cc(SC)ccc1C(=O)O
• InChI: InChI=1S/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11)
• InChIKey: UOPCPHJGGRTYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-4-(methylsulfanyl)benzoic acid
• Synonyms: 2-methoxy-4-(methylsulfanyl)benzoic acid

Database IDs

• MDL Number: MFCD00010211
• PubChem SID: 164307207
• PubChem CID: 643329

CALCULATED PROPERTIES

• Acid pKa: 3.7644844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36487052
• LogD (pH = 7.4): -1.1769587
• Log P: 2.1013746
• Molar Refractivity: 52.5363 cm^3
• Polarizability: 20.078444 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%