4-ethanesulfonamido-3-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 244182
• Molecular Formular: C8H9ClFNO4S2
• Molecular Mass: 301.7427632
• Monoisotopic Mass: 300.96455567
• SMILES: S(=O)(=O)(c1cc(c(NS(=O)(=O)CC)cc1)F)Cl
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClFNO4S2/c1-2-16(12,13)11-8-4-3-6(5-7(8)10)17(9,14)15/h3-5,11H,2H2,1H3
• InChIKey: DXQFAIJWYLDDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethanesulfonamido-3-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-ethanesulfonamido-3-fluorobenzenesulfonyl chloride
• Synonyms: 4-ethanesulfonamido-3-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09816910
• PubChem SID: 164300092
• PubChem CID: 20117390

CALCULATED PROPERTIES

• Acid pKa: 6.7385616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9228603
• LogD (pH = 7.4): 0.37997982
• Log P: 0.94438714
• Molar Refractivity: 62.0242 cm^3
• Polarizability: 25.34028 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.603

Product Information

• Purity: 95%