2,3,5,6-tetrafluoro-4-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 245834
• Molecular Formular: C7H3ClF4O3S
• Molecular Mass: 278.6085328
• Monoisotopic Mass: 277.94275552
• SMILES: c1(S(=O)(=O)Cl)c(c(c(c(c1F)F)OC)F)F
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3ClF4O3S/c1-15-6-2(9)4(11)7(16(8,13)14)5(12)3(6)10/h1H3
• InChIKey: BHLCFDPXMFGGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetrafluoro-4-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,3,5,6-tetrafluoro-4-methoxybenzenesulfonyl chloride
• Synonyms: 2,3,5,6-tetrafluoro-4-methoxybenzenesulfonyl chloride

Database IDs

• CAS Number: 40586-69-4
• MDL Number: MFCD06660766
• PubChem SID: 164301744
• PubChem CID: 4961877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3326852
• LogD (pH = 7.4): 2.3326852
• Log P: 2.3326852
• Molar Refractivity: 47.581 cm^3
• Polarizability: 18.523924 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%