2-(difluoromethoxy)-5-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 247986
• Molecular Formular: C8H7ClF2O4S
• Molecular Mass: 272.6535864
• Monoisotopic Mass: 271.97216382
• SMILES: S(=O)(=O)(c1c(OC(F)F)ccc(c1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)Cl)OC(F)F
• InChI: InChI=1S/C8H7ClF2O4S/c1-14-5-2-3-6(15-8(10)11)7(4-5)16(9,12)13/h2-4,8H,1H3
• InChIKey: FGKMHFBDJBWSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(difluoromethoxy)-5-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(difluoromethoxy)-5-methoxybenzenesulfonyl chloride
• Synonyms: 2-(difluoromethoxy)-5-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12173418
• PubChem SID: 164303896
• PubChem CID: 43452257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5309646
• LogD (pH = 7.4): 2.5309646
• Log P: 2.5309646
• Molar Refractivity: 53.1875 cm^3
• Polarizability: 21.270943 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.624

Product Information

• Purity: 95%