dichloro-1,3-thiazole-5-sulfonyl chloride

• ChemBase ID: 255231
• Molecular Formular: C3Cl3NO2S2
• Molecular Mass: 252.5266
• Monoisotopic Mass: 250.84360329
• SMILES: c1(S(=O)(=O)Cl)c(nc(s1)Cl)Cl
• Canonical SMILES: Clc1nc(c(s1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C3Cl3NO2S2/c4-1-2(11(6,8)9)10-3(5)7-1
• InChIKey: ZEZQYDKDJPFLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,3-thiazole-5-sulfonyl chloride
• IUPAC Traditional name: dichloro-1,3-thiazole-5-sulfonyl chloride
• Synonyms: 2,4-dichloro-1,3-thiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD09815822
• PubChem SID: 164311141
• PubChem CID: 15622968

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4825737
• LogD (pH = 7.4): 2.4825737
• Log P: 2.4825737
• Molar Refractivity: 45.5125 cm^3
• Polarizability: 18.667475 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%