3-chloro-4-acetamido-2,6-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 279182
• Molecular Formular: C8H5Cl2F2NO3S
• Molecular Mass: 304.0980064
• Monoisotopic Mass: 302.93352583
• SMILES: S(=O)(=O)(c1c(c(c(cc1F)NC(=O)C)Cl)F)Cl
• Canonical SMILES: CC(=O)Nc1cc(F)c(c(c1Cl)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl2F2NO3S/c1-3(14)13-5-2-4(11)8(17(10,15)16)7(12)6(5)9/h2H,1H3,(H,13,14)
• InChIKey: ZNSQZDSCUYBWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-acetamido-2,6-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-acetamido-2,6-difluorobenzenesulfonyl chloride
• Synonyms: 3-chloro-4-acetamido-2,6-difluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20233615
• PubChem SID: 164335092
• PubChem CID: 54595180

CALCULATED PROPERTIES

• Acid pKa: 11.794612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0467076
• LogD (pH = 7.4): 2.0466912
• Log P: 2.0467079
• Molar Refractivity: 60.3528 cm^3
• Polarizability: 23.06593 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.283

Product Information

• Purity: 95%