5-chlorothiophene-2,4-disulfonyl dichloride

• ChemBase ID: 10353
• Molecular Formular: C4HCl3O4S3
• Molecular Mass: 315.60234
• Monoisotopic Mass: 313.81025455
• SMILES: s1c(c(cc1S(=O)(=O)Cl)S(=O)(=O)Cl)Cl
• Canonical SMILES: Clc1sc(cc1S(=O)(=O)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C4HCl3O4S3/c5-4-2(13(6,8)9)1-3(12-4)14(7,10)11/h1H
• InChIKey: QUYCGJSYXGSFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-2,4-disulfonyl dichloride
• IUPAC Traditional name: 5-chlorothiophene-2,4-disulfonyl dichloride
• Synonyms: 5-chlorothiophene-2,4-disulphonyl dichloride; 2-Chlorothiophene-3,5-bis(sulfonyl chloride)

Database IDs

• CAS Number: 86806-70-4
• MDL Number: MFCD00052154
• PubChem SID: 160973660
• PubChem CID: 350495

CALCULATED PROPERTIES

• Acid pKa: 19.291502
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5823305
• LogD (pH = 7.4): 2.5823305
• Log P: 2.5823305
• Molar Refractivity: 54.6768 cm^3
• Polarizability: 23.684061 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-84°C

Safety Information

• Storage Warning: MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%