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

• ChemBase ID: 245365
• Molecular Formular: C7H6ClNO2S
• Molecular Mass: 203.64604
• Monoisotopic Mass: 202.98077712
• SMILES: S1(=O)(=O)Nc2c(C1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)NS(=O)(=O)C2
• InChI: InChI=1S/C7H6ClNO2S/c8-6-2-1-5-4-12(10,11)9-7(5)3-6/h1-3,9H,4H2
• InChIKey: BGWCGHAJKBRBOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,3-dihydro-2λ^6,1-benzothiazole-2,2-dione
• IUPAC Traditional name: 6-chloro-1,3-dihydro-2λ^6,1-benzothiazole-2,2-dione
• Synonyms: 6-chloro-1,3-dihydro-2$l^{6},1-benzothiazole-2,2-dione

Database IDs

• MDL Number: MFCD19105166
• PubChem SID: 164301275
• PubChem CID: 21795174

CALCULATED PROPERTIES

• Acid pKa: 8.516467
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8534759
• LogD (pH = 7.4): 0.8256123
• Log P: 0.8538462
• Molar Refractivity: 46.2244 cm^3
• Polarizability: 18.695833 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%