5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonyl chloride

• ChemBase ID: 76104
• Molecular Formular: C8H6ClNO2S3
• Molecular Mass: 279.78674
• Monoisotopic Mass: 278.92491912
• SMILES: s1c(ccc1c1csc(n1)C)S(=O)(=O)Cl
• Canonical SMILES: Cc1scc(n1)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S3/c1-5-10-6(4-13-5)7-2-3-8(14-7)15(9,11)12/h2-4H,1H3
• InChIKey: YIKNRCVJBOLZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonyl chloride
• IUPAC Traditional name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonyl chloride
• Synonyms: 5-(2-methylthiazol-4-yl)thiophene-2-sulfonyl chloride; 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonyl chloride; 5-(2-Methylthiazol-4-yl)thiophene-2-sulphonyl chloride

Database IDs

• CAS Number: 215434-25-6
• MDL Number: MFCD00828611
• PubChem SID: 162041019
• PubChem CID: 2736979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.67739
• LogD (pH = 7.4): 2.677623
• Log P: 2.6776261
• Molar Refractivity: 60.7153 cm^3
• Polarizability: 25.65261 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%