4-(4-fluorobenzamido)benzene-1-sulfonyl chloride

• ChemBase ID: 263312
• Molecular Formular: C13H9ClFNO3S
• Molecular Mass: 313.7318632
• Monoisotopic Mass: 312.99757005
• SMILES: S(=O)(=O)(c1ccc(NC(=O)c2ccc(cc2)F)cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H9ClFNO3S/c14-20(18,19)12-7-5-11(6-8-12)16-13(17)9-1-3-10(15)4-2-9/h1-8H,(H,16,17)
• InChIKey: KXFCDHAFJMTJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-fluorobenzamido)benzenesulfonyl chloride
• Synonyms: 4-[(4-fluorobenzene)amido]benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09816176
• PubChem SID: 164319222
• PubChem CID: 20117675

CALCULATED PROPERTIES

• Acid pKa: 10.788803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1541336
• LogD (pH = 7.4): 3.1539671
• Log P: 3.1541357
• Molar Refractivity: 76.0021 cm^3
• Polarizability: 28.743158 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%