2-methanesulfonyl-1,3-benzothiazole

• ChemBase ID: 251944
• Molecular Formular: C8H7NO2S2
• Molecular Mass: 213.27668
• Monoisotopic Mass: 212.99182047
• SMILES: c1(S(=O)(=O)C)nc2c(s1)cccc2
• Canonical SMILES: CS(=O)(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C8H7NO2S2/c1-13(10,11)8-9-6-4-2-3-5-7(6)12-8/h2-5H,1H3
• InChIKey: YZOXPLQWARQVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-1,3-benzothiazole
• IUPAC Traditional name: 2-methanesulfonyl-1,3-benzothiazole
• Synonyms: 2-(methylsulfonyl)-1,3-benzothiazole

Database IDs

• CAS Number: 7144-49-2
• MDL Number: MFCD00142947
• PubChem SID: 164307854
• PubChem CID: 242777

CALCULATED PROPERTIES

• Acid pKa: 19.138752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6380303
• LogD (pH = 7.4): 1.6380303
• Log P: 1.6380303
• Molar Refractivity: 50.6056 cm^3
• Polarizability: 21.65411 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89°C
• Hydrophobicity(logP): 1.858

Product Information

• Purity: 95%