2-(3-bromophenyl)-1,3-thiazole-4-sulfonyl chloride

• ChemBase ID: 271587
• Molecular Formular: C9H5BrClNO2S2
• Molecular Mass: 338.6285
• Monoisotopic Mass: 336.86336009
• SMILES: c1(S(=O)(=O)Cl)nc(sc1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1scc(n1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5BrClNO2S2/c10-7-3-1-2-6(4-7)9-12-8(5-15-9)16(11,13)14/h1-5H
• InChIKey: BXKOWLYZLDNJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1,3-thiazole-4-sulfonyl chloride
• IUPAC Traditional name: 2-(3-bromophenyl)-1,3-thiazole-4-sulfonyl chloride
• Synonyms: 2-(3-bromophenyl)-1,3-thiazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD18089393
• PubChem SID: 164327497
• PubChem CID: 50988931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.966322
• LogD (pH = 7.4): 3.966322
• Log P: 3.966322
• Molar Refractivity: 78.4985 cm^3
• Polarizability: 27.451525 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.482

Product Information

• Purity: 95%