4-amino-3,5-dichlorobenzene-1-sulfonyl chloride

• ChemBase ID: 277258
• Molecular Formular: C6H4Cl3NO2S
• Molecular Mass: 260.52546
• Monoisotopic Mass: 258.90283241
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)N)Cl)Cl
• Canonical SMILES: Nc1c(Cl)cc(cc1Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl3NO2S/c7-4-1-3(13(9,11)12)2-5(8)6(4)10/h1-2H,10H2
• InChIKey: GMQGRTBKYOJTMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dichlorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-amino-3,5-dichlorobenzenesulfonyl chloride
• Synonyms: 4-amino-3,5-dichlorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD19686397
• PubChem SID: 164333168
• PubChem CID: 18975981

CALCULATED PROPERTIES

• Acid pKa: 15.156636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2987123
• LogD (pH = 7.4): 2.2987123
• Log P: 2.2987123
• Molar Refractivity: 54.5622 cm^3
• Polarizability: 21.519173 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%