4-difluoromethanesulfonamido-2-methoxybenzene-1-sulfonyl chloride

• ChemBase ID: 244576
• Molecular Formular: C8H8ClF2NO5S2
• Molecular Mass: 335.7326264
• Monoisotopic Mass: 334.95004848
• SMILES: S(=O)(=O)(C(F)F)Nc1cc(c(S(=O)(=O)Cl)cc1)OC
• Canonical SMILES: COc1cc(ccc1S(=O)(=O)Cl)NS(=O)(=O)C(F)F
• InChI: InChI=1S/C8H8ClF2NO5S2/c1-17-6-4-5(12-19(15,16)8(10)11)2-3-7(6)18(9,13)14/h2-4,8,12H,1H3
• InChIKey: JRTZOQQUEFQTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-difluoromethanesulfonamido-2-methoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-difluoromethanesulfonamido-2-methoxybenzenesulfonyl chloride
• Synonyms: 4-difluoromethanesulfonamido-2-methoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12617571
• PubChem SID: 164300486
• PubChem CID: 43101638

CALCULATED PROPERTIES

• Acid pKa: 4.019187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.88704133
• LogD (pH = 7.4): 0.792016
• Log P: 1.7335781
• Molar Refractivity: 63.8002 cm^3
• Polarizability: 26.046394 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.037

Product Information

• Purity: 95%