5-chloro-4-acetamido-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 270567
• Molecular Formular: C8H6Cl2FNO3S
• Molecular Mass: 286.1075432
• Monoisotopic Mass: 284.94294764
• SMILES: S(=O)(=O)(c1cc(c(cc1F)NC(=O)C)Cl)Cl
• Canonical SMILES: CC(=O)Nc1cc(F)c(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2FNO3S/c1-4(13)12-7-3-6(11)8(2-5(7)9)16(10,14)15/h2-3H,1H3,(H,12,13)
• InChIKey: VTXYDRYTXCIVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-acetamido-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-4-acetamido-2-fluorobenzenesulfonyl chloride
• Synonyms: 5-chloro-4-acetamido-2-fluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD17480424
• PubChem SID: 164326477
• PubChem CID: 50986303

CALCULATED PROPERTIES

• Acid pKa: 11.99035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9040056
• LogD (pH = 7.4): 1.9039953
• Log P: 1.9040058
• Molar Refractivity: 60.1364 cm^3
• Polarizability: 23.157642 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.457

Product Information

• Purity: 95%