ethyl 2-(fluorosulfonyl)pyridine-3-carboxylate

• ChemBase ID: 241679
• Molecular Formular: C8H8FNO4S
• Molecular Mass: 233.2168232
• Monoisotopic Mass: 233.01580696
• SMILES: S(=O)(=O)(c1c(C(=O)OCC)cccn1)F
• Canonical SMILES: CCOC(=O)c1cccnc1S(=O)(=O)F
• InChI: InChI=1S/C8H8FNO4S/c1-2-14-8(11)6-4-3-5-10-7(6)15(9,12)13/h3-5H,2H2,1H3
• InChIKey: DMHAOHYMEZLHNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(fluorosulfonyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(fluorosulfonyl)pyridine-3-carboxylate
• Synonyms: ethyl 2-(fluorosulfonyl)pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD23143984
• PubChem SID: 164297589
• PubChem CID: 71756837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3690296
• LogD (pH = 7.4): 1.3690296
• Log P: 1.3690296
• Molar Refractivity: 50.5477 cm^3
• Polarizability: 19.814484 Å^3
• Polar Surface Area: 73.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.973

Product Information

• Purity: 95%