2-(N-methyl4-fluorobenzenesulfonamido)ethane-1-sulfonyl fluoride

• ChemBase ID: 252046
• Molecular Formular: C9H11F2NO4S2
• Molecular Mass: 299.3147464
• Monoisotopic Mass: 299.00975628
• SMILES: S(=O)(=O)(N(CCS(=O)(=O)F)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N(CCS(=O)(=O)F)C
• InChI: InChI=1S/C9H11F2NO4S2/c1-12(6-7-17(11,13)14)18(15,16)9-4-2-8(10)3-5-9/h2-5H,6-7H2,1H3
• InChIKey: QTAVGCCUOCJQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-fluorobenzenesulfonamido)ethane-1-sulfonyl fluoride
• IUPAC Traditional name: 2-(N-methyl4-fluorobenzenesulfonamido)ethanesulfonyl fluoride
• Synonyms: 2-[[(4-fluorophenyl)sulfonyl](methyl)amino]ethanesulfonyl fluoride

Database IDs

• MDL Number: MFCD07850235
• PubChem SID: 164307956
• PubChem CID: 16227079

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66742843
• LogD (pH = 7.4): 0.66742843
• Log P: 0.66742843
• Molar Refractivity: 61.8487 cm^3
• Polarizability: 25.049028 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.599

Product Information

• Purity: 95%