1,3-benzothiazole-2-sulfonamide

• ChemBase ID: 266245
• Molecular Formular: C7H6N2O2S2
• Molecular Mass: 214.26474
• Monoisotopic Mass: 213.98706944
• SMILES: c1(S(=O)(=O)N)nc2c(s1)cccc2
• Canonical SMILES: NS(=O)(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11)
• InChIKey: SDYMYAFSQACTQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-2-sulfonamide
• IUPAC Traditional name: 2-benzothiazolesulfonamide
• Synonyms: 1,3-benzothiazole-2-sulfonamide

Database IDs

• MDL Number: MFCD11870742
• PubChem SID: 164322155
• PubChem CID: 67944

CALCULATED PROPERTIES

• Acid pKa: 7.4735994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3996878
• LogD (pH = 7.4): 1.1778796
• Log P: 1.4037526
• Molar Refractivity: 48.7599 cm^3
• Polarizability: 20.970188 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 1.268

Product Information

• Purity: 95%