4-amino-6-chlorobenzene-1,3-disulfonyl dichloride

• ChemBase ID: 159919
• Molecular Formular: C6H4Cl3NO4S2
• Molecular Mass: 324.58926
• Monoisotopic Mass: 322.86473265
• SMILES: c1(c(cc(c(c1)S(=O)(=O)Cl)Cl)N)S(=O)(=O)Cl
• Canonical SMILES: Nc1cc(Cl)c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C6H4Cl3NO4S2/c7-3-1-4(10)6(16(9,13)14)2-5(3)15(8,11)12/h1-2H,10H2
• InChIKey: YIZXGHNDQUYDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-chlorobenzene-1,3-disulfonyl dichloride
• IUPAC Traditional name: 4-amino-6-chlorobenzene-1,3-disulfonyl dichloride
• Synonyms: 5-Chloro-2,4-dichlorosulfonylaniline; 5-Chloroaniline-2,4-disulfonyl Dichloride; 4-Amino-6-chloro-1,3-benzenedisulfonyl Dichloride

Database IDs

• CAS Number: 671-89-6
• PubChem SID: 162254054
• PubChem CID: 69593

CALCULATED PROPERTIES

• Acid pKa: 13.829708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6409706
• LogD (pH = 7.4): 1.6409705
• Log P: 1.6409706
• Molar Refractivity: 63.9516 cm^3
• Polarizability: 25.881168 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - A603380

Chlorothiazide intermediate.