4-fluoro-3-methanesulfonylbenzene-1-sulfonamide

• ChemBase ID: 271220
• Molecular Formular: C7H8FNO4S2
• Molecular Mass: 253.2711232
• Monoisotopic Mass: 252.98787796
• SMILES: S(=O)(=O)(c1cc(S(=O)(=O)C)c(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)C)S(=O)(=O)N
• InChI: InChI=1S/C7H8FNO4S2/c1-14(10,11)7-4-5(15(9,12)13)2-3-6(7)8/h2-4H,1H3,(H2,9,12,13)
• InChIKey: LBUQGJUXHYMFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methanesulfonylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-methanesulfonylbenzenesulfonamide
• Synonyms: 4-fluoro-3-methanesulfonylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD17977106
• PubChem SID: 164327130
• PubChem CID: 25138884

CALCULATED PROPERTIES

• Acid pKa: 9.396384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.43776178
• LogD (pH = 7.4): -0.44157115
• Log P: -0.43771294
• Molar Refractivity: 52.4359 cm^3
• Polarizability: 21.5186 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): -0.32

Product Information

• Purity: 95%