ethyl 5-(chlorosulfonyl)-2-fluorobenzoate

• ChemBase ID: 270186
• Molecular Formular: C9H8ClFO4S
• Molecular Mass: 266.6738232
• Monoisotopic Mass: 265.98158564
• SMILES: S(=O)(=O)(c1cc(C(=O)OCC)c(cc1)F)Cl
• Canonical SMILES: CCOC(=O)c1cc(ccc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C9H8ClFO4S/c1-2-15-9(12)7-5-6(16(10,13)14)3-4-8(7)11/h3-5H,2H2,1H3
• InChIKey: BMQDSKFCJIXCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(chlorosulfonyl)-2-fluorobenzoate
• IUPAC Traditional name: ethyl 5-(chlorosulfonyl)-2-fluorobenzoate
• Synonyms: ethyl 5-(chlorosulfonyl)-2-fluorobenzoate

Database IDs

• MDL Number: MFCD12169093
• PubChem SID: 164326096
• PubChem CID: 43384889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4225357
• LogD (pH = 7.4): 2.4225357
• Log P: 2.4225357
• Molar Refractivity: 57.2425 cm^3
• Polarizability: 22.551529 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.371

Product Information

• Purity: 95%