2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride

• ChemBase ID: 281990
• Molecular Formular: C4HBrClN3O2S2
• Molecular Mass: 302.55664
• Monoisotopic Mass: 300.83820797
• SMILES: n12c(S(=O)(=O)Cl)cnc1sc(n2)Br
• Canonical SMILES: Brc1nn2c(s1)ncc2S(=O)(=O)Cl
• InChI: InChI=1S/C4HBrClN3O2S2/c5-3-8-9-2(13(6,10)11)1-7-4(9)12-3/h1H
• InChIKey: LCAQQRBVDSLLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride
• Synonyms: 2-bromoimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD16547808
• PubChem SID: 180667521
• PubChem CID: 47003642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0032988
• LogD (pH = 7.4): 2.0033
• Log P: 2.0033
• Molar Refractivity: 72.6814 cm^3
• Polarizability: 20.760557 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.875

Product Information

• Purity: 95%