2-phenyl-1,3-thiazole-4-sulfonyl chloride

• ChemBase ID: 271588
• Molecular Formular: C9H6ClNO2S2
• Molecular Mass: 259.73244
• Monoisotopic Mass: 258.95284812
• SMILES: c1(S(=O)(=O)Cl)nc(sc1)c1ccccc1
• Canonical SMILES: ClS(=O)(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C9H6ClNO2S2/c10-15(12,13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: VZEAPYOMDBBPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-4-sulfonyl chloride
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-4-sulfonyl chloride
• Synonyms: 2-phenyl-1,3-thiazole-4-sulfonyl chloride

Database IDs

• MDL Number: MFCD18089394
• PubChem SID: 164327498
• PubChem CID: 50988932

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1975694
• LogD (pH = 7.4): 3.1975694
• Log P: 3.1975694
• Molar Refractivity: 70.8757 cm^3
• Polarizability: 24.498219 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%