2-[(2-methoxyethyl)sulfanyl]benzoic acid

• ChemBase ID: 37614
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: c1(C(=O)O)c(SCCOC)cccc1
• Canonical SMILES: COCCSc1ccccc1C(=O)O
• InChI: InChI=1S/C10H12O3S/c1-13-6-7-14-9-5-3-2-4-8(9)10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: GBMHWQFSICHVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methoxyethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(2-methoxyethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(2-Methoxyethyl)thio]benzoic acid

Database IDs

• MDL Number: MFCD07364778
• PubChem SID: 161000921
• PubChem CID: 4777978

CALCULATED PROPERTIES

• Acid pKa: 3.4100718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12555465
• LogD (pH = 7.4): -1.4479629
• Log P: 1.952385
• Molar Refractivity: 57.3198 cm^3
• Polarizability: 21.931374 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false