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

• ChemBase ID: 271589
• Molecular Formular: C9H5Cl2NO2S2
• Molecular Mass: 294.1775
• Monoisotopic Mass: 292.91387577
• SMILES: c1(S(=O)(=O)Cl)nc(sc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1scc(n1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H5Cl2NO2S2/c10-7-3-1-6(2-4-7)9-12-8(5-15-9)16(11,13)14/h1-5H
• InChIKey: UAIHIPQLZGHOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089395
• PubChem SID: 164327499
• PubChem CID: 50988844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.801614
• LogD (pH = 7.4): 3.801614
• Log P: 3.801614
• Molar Refractivity: 75.6805 cm^3
• Polarizability: 26.439657 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%