3-fluoro-4-(propane-1-sulfonamido)benzene-1-sulfonyl chloride

• ChemBase ID: 243972
• Molecular Formular: C9H11ClFNO4S2
• Molecular Mass: 315.7693432
• Monoisotopic Mass: 314.98020574
• SMILES: S(=O)(=O)(c1cc(c(NS(=O)(=O)CCC)cc1)F)Cl
• Canonical SMILES: CCCS(=O)(=O)Nc1ccc(cc1F)S(=O)(=O)Cl
• InChI: InChI=1S/C9H11ClFNO4S2/c1-2-5-17(13,14)12-9-4-3-7(6-8(9)11)18(10,15)16/h3-4,6,12H,2,5H2,1H3
• InChIKey: PDAYRUGUBIZLGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(propane-1-sulfonamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-4-(propane-1-sulfonamido)benzenesulfonyl chloride
• Synonyms: 3-fluoro-4-(propane-1-sulfonamido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09813124
• PubChem SID: 164299882
• PubChem CID: 20117133

CALCULATED PROPERTIES

• Acid pKa: 6.635511
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4398404
• LogD (pH = 7.4): 0.85440004
• Log P: 1.4669095
• Molar Refractivity: 66.5482 cm^3
• Polarizability: 27.144709 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.074

Product Information

• Purity: 95%