5-(5-chloro-1,2,4-thiadiazol-3-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 91901
• Molecular Formular: C6H2Cl2N2O2S3
• Molecular Mass: 301.19328
• Monoisotopic Mass: 299.86554567
• SMILES: s1c(ccc1S(=O)(=O)Cl)c1nsc(n1)Cl
• Canonical SMILES: Clc1snc(n1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H2Cl2N2O2S3/c7-6-9-5(10-14-6)3-1-2-4(13-3)15(8,11)12/h1-2H
• InChIKey: DCLCBWFFYZNVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-chloro-1,2,4-thiadiazol-3-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(5-chloro-1,2,4-thiadiazol-3-yl)thiophene-2-sulfonyl chloride
• Synonyms: 2-(5-Chloro-1,2,4-thiadiazol-3-yl)thiophene-5-sulphonyl chloride 95%; 5-(5-chloro-1,2,4-thiadiazol-3-yl)thiophene-2-sulfonyl chloride

Database IDs

• CAS Number: 306937-21-3
• MDL Number: MFCD02180888
• PubChem SID: 162078599
• PubChem CID: 2735820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0714586
• LogD (pH = 7.4): 3.0714586
• Log P: 3.0714586
• Molar Refractivity: 71.7607 cm^3
• Polarizability: 24.620234 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%