3-fluoro-4-methanesulfonamidobenzene-1-sulfonamide

• ChemBase ID: 241244
• Molecular Formular: C7H9FN2O4S2
• Molecular Mass: 268.2857632
• Monoisotopic Mass: 267.998777
• SMILES: S(=O)(=O)(c1cc(c(NS(=O)(=O)C)cc1)F)N
• Canonical SMILES: Fc1cc(ccc1NS(=O)(=O)C)S(=O)(=O)N
• InChI: InChI=1S/C7H9FN2O4S2/c1-15(11,12)10-7-3-2-5(4-6(7)8)16(9,13)14/h2-4,10H,1H3,(H2,9,13,14)
• InChIKey: HTSVNLSQAYWGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-methanesulfonamidobenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-methanesulfonamidobenzenesulfonamide
• Synonyms: 3-fluoro-4-methanesulfonamidobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11101794
• PubChem SID: 164297154
• PubChem CID: 43134202

CALCULATED PROPERTIES

• Acid pKa: 6.548324
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93769187
• LogD (pH = 7.4): -1.5584569
• Log P: -0.9048823
• Molar Refractivity: 55.1155 cm^3
• Polarizability: 22.719074 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): -0.681

Product Information

• Purity: 95%