2-(4-fluorobenzenesulfonyl)ethane-1-sulfonamide

• ChemBase ID: 281332
• Molecular Formular: C8H10FNO4S2
• Molecular Mass: 267.2977032
• Monoisotopic Mass: 267.00352803
• SMILES: S(=O)(=O)(CCS(=O)(=O)c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCS(=O)(=O)N
• InChI: InChI=1S/C8H10FNO4S2/c9-7-1-3-8(4-2-7)15(11,12)5-6-16(10,13)14/h1-4H,5-6H2,(H2,10,13,14)
• InChIKey: KALIPARJWCQDTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)ethanesulfonamide
• Synonyms: 2-[(4-fluorobenzene)sulfonyl]ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD20501925
• PubChem SID: 180666863
• PubChem CID: 54595407

CALCULATED PROPERTIES

• Acid pKa: 10.127888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44614878
• LogD (pH = 7.4): -0.44685894
• Log P: -0.44613972
• Molar Refractivity: 56.0031 cm^3
• Polarizability: 23.358847 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%