methyl 6-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 239411
• Molecular Formular: C10H7FO2S
• Molecular Mass: 210.2247832
• Monoisotopic Mass: 210.01507868
• SMILES: c1(sc2c(c1)ccc(c2)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(s1)cc(cc2)F
• InChI: InChI=1S/C10H7FO2S/c1-13-10(12)9-4-6-2-3-7(11)5-8(6)14-9/h2-5H,1H3
• InChIKey: SQPXPMLXQVWORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 6-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: methyl 6-fluoro-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD11044557
• PubChem SID: 164295321
• PubChem CID: 57350889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.127889
• LogD (pH = 7.4): 3.127889
• Log P: 3.127889
• Molar Refractivity: 51.4239 cm^3
• Polarizability: 20.617075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.372

Product Information

• Purity: 95%