3-chloro-1λ6,2-benzothiazole-1,1-dione

• ChemBase ID: 230645
• Molecular Formular: C7H4ClNO2S
• Molecular Mass: 201.63016
• Monoisotopic Mass: 200.96512705
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)Cl
• Canonical SMILES: ClC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C7H4ClNO2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H
• InChIKey: VBEJRJPHNPIURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1λ^6,2-benzothiazole-1,1-dione
• IUPAC Traditional name: 3-chloro-1λ^6,2-benzothiazole-1,1-dione
• Synonyms: 3-Chloro-benzo[d]isothiazole 1,1-dioxide; 3-chloro-1,2-benzisothiazole 1,1-dioxide

Database IDs

• CAS Number: 567-19-1
• MDL Number: MFCD00835585
• PubChem SID: 164286555
• PubChem CID: 64783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.349644
• LogD (pH = 7.4): 1.349644
• Log P: 1.349644
• Molar Refractivity: 46.2877 cm^3
• Polarizability: 18.224958 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%