methyl 4-fluoro-2-sulfanylbenzoate

• ChemBase ID: 246797
• Molecular Formular: C8H7FO2S
• Molecular Mass: 186.2033832
• Monoisotopic Mass: 186.01507868
• SMILES: c1(c(cc(cc1)F)S)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1S)F
• InChI: InChI=1S/C8H7FO2S/c1-11-8(10)6-3-2-5(9)4-7(6)12/h2-4,12H,1H3
• InChIKey: CQVRIGKAFSNQHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-sulfanylbenzoate
• IUPAC Traditional name: methyl 4-fluoro-2-sulfanylbenzoate
• Synonyms: methyl 4-fluoro-2-sulfanylbenzoate

Database IDs

• MDL Number: MFCD12911484
• PubChem SID: 164302707
• PubChem CID: 12737328

CALCULATED PROPERTIES

• Acid pKa: 5.0532756
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6764631
• LogD (pH = 7.4): 0.8336955
• Log P: 2.212632
• Molar Refractivity: 46.3095 cm^3
• Polarizability: 17.51341 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.951

Product Information

• Purity: 95%