ethyl 3-(chlorosulfonyl)-5-fluoro-4-methoxybenzoate

• ChemBase ID: 248325
• Molecular Formular: C10H10ClFO5S
• Molecular Mass: 296.6998032
• Monoisotopic Mass: 295.99215032
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C(=O)OCC)F)OC)Cl
• Canonical SMILES: CCOC(=O)c1cc(F)c(c(c1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C10H10ClFO5S/c1-3-17-10(13)6-4-7(12)9(16-2)8(5-6)18(11,14)15/h4-5H,3H2,1-2H3
• InChIKey: DYXMLJUECXBKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(chlorosulfonyl)-5-fluoro-4-methoxybenzoate
• IUPAC Traditional name: ethyl 3-(chlorosulfonyl)-5-fluoro-4-methoxybenzoate
• Synonyms: ethyl 3-(chlorosulfonyl)-5-fluoro-4-methoxybenzoate

Database IDs

• MDL Number: MFCD11979545
• PubChem SID: 164304235
• PubChem CID: 43381750

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2648644
• LogD (pH = 7.4): 2.2648644
• Log P: 2.2648644
• Molar Refractivity: 63.7057 cm^3
• Polarizability: 25.118649 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.834

Product Information

• Purity: 95%