3,5-dichloro-4-acetamidobenzene-1-sulfonyl chloride

• ChemBase ID: 277332
• Molecular Formular: C8H6Cl3NO3S
• Molecular Mass: 302.56214
• Monoisotopic Mass: 300.9133971
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)NC(=O)C)Cl)Cl
• Canonical SMILES: CC(=O)Nc1c(Cl)cc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl3NO3S/c1-4(13)12-8-6(9)2-5(3-7(8)10)16(11,14)15/h2-3H,1H3,(H,12,13)
• InChIKey: XGEZVQCGXVMIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-acetamidobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,5-dichloro-4-acetamidobenzenesulfonyl chloride
• Synonyms: 3,5-dichloro-4-acetamidobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09816878
• PubChem SID: 164333242
• PubChem CID: 20116805

CALCULATED PROPERTIES

• Acid pKa: 11.396386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.365348
• LogD (pH = 7.4): 2.3653069
• Log P: 2.3653486
• Molar Refractivity: 64.7248 cm^3
• Polarizability: 25.31064 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.737

Product Information

• Purity: 95%