3-methoxy-1$l^{6},2-benzothiazole-1,1-dione

• ChemBase ID: 57737
• Molecular Formular: C8H7NO3S
• Molecular Mass: 197.21108
• Monoisotopic Mass: 197.01466409
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)OC
• Canonical SMILES: COC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C8H7NO3S/c1-12-8-6-4-2-3-5-7(6)13(10,11)9-8/h2-5H,1H3
• InChIKey: LGFRHWQFYVQIFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1$l^{6},2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-methoxy-1$l^{6},2-benzothiazole-1,1-dione
• Synonyms: 3-Methoxy-1,2-benzisothiazole 1,1-dioxide

Database IDs

• MDL Number: MFCD00486244
• PubChem SID: 162062500
• PubChem CID: 568666

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.92914104
• LogD (pH = 7.4): 0.9291417
• Log P: 0.9291417
• Molar Refractivity: 47.4672 cm^3
• Polarizability: 18.871332 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false