1,1-dioxo-2H-1λ6,2,4-benzothiadiazine-7-sulfonyl chloride

• ChemBase ID: 266710
• Molecular Formular: C7H5ClN2O4S2
• Molecular Mass: 280.7086
• Monoisotopic Mass: 279.93792633
• SMILES: S1(=O)(=O)c2cc(S(=O)(=O)Cl)ccc2N=CN1
• Canonical SMILES: O=S1(=O)NC=Nc2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClN2O4S2/c8-15(11,12)5-1-2-6-7(3-5)16(13,14)10-4-9-6/h1-4H,(H,9,10)
• InChIKey: ZIJHAVLCGMKZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2H-1λ^6,2,4-benzothiadiazine-7-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-2H-1λ^6,2,4-benzothiadiazine-7-sulfonyl chloride
• Synonyms: 1,1-dioxo-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonyl chloride

Database IDs

• MDL Number: MFCD16040038
• PubChem SID: 164322620
• PubChem CID: 47002803

CALCULATED PROPERTIES

• Acid pKa: 6.912173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41185382
• LogD (pH = 7.4): -0.053133648
• Log P: 0.4264353
• Molar Refractivity: 60.1731 cm^3
• Polarizability: 23.725834 Å^3
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): -1.784

Product Information

• Purity: 95%