3-fluoro-4-(propane-2-sulfonamido)benzene-1-sulfonamide

• ChemBase ID: 242520
• Molecular Formular: C9H13FN2O4S2
• Molecular Mass: 296.3389232
• Monoisotopic Mass: 296.03007713
• SMILES: S(=O)(=O)(Nc1c(cc(S(=O)(=O)N)cc1)F)C(C)C
• Canonical SMILES: Fc1cc(ccc1NS(=O)(=O)C(C)C)S(=O)(=O)N
• InChI: InChI=1S/C9H13FN2O4S2/c1-6(2)18(15,16)12-9-4-3-7(5-8(9)10)17(11,13)14/h3-6,12H,1-2H3,(H2,11,13,14)
• InChIKey: LMDFTHXPUZRWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(propane-2-sulfonamido)benzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-4-(propane-2-sulfonamido)benzenesulfonamide
• Synonyms: 3-fluoro-4-(propane-2-sulfonamido)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD13155017
• PubChem SID: 164298430
• PubChem CID: 60863676

CALCULATED PROPERTIES

• Acid pKa: 7.0940514
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16321659
• LogD (pH = 7.4): -0.2193622
• Log P: 0.17287911
• Molar Refractivity: 64.5305 cm^3
• Polarizability: 26.33299 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.157

Product Information

• Purity: 95%