3-(chloromethyl)-2H-1λ6,2,4-benzothiadiazine-1,1-dione

• ChemBase ID: 267464
• Molecular Formular: C8H7ClN2O2S
• Molecular Mass: 230.67138
• Monoisotopic Mass: 229.99167615
• SMILES: S1(=O)(=O)NC(=Nc2c1cccc2)CCl
• Canonical SMILES: ClCC1=Nc2ccccc2S(=O)(=O)N1
• InChI: InChI=1S/C8H7ClN2O2S/c9-5-8-10-6-3-1-2-4-7(6)14(12,13)11-8/h1-4H,5H2,(H,10,11)
• InChIKey: HDQKKKAMYKMSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-2H-1λ^6,2,4-benzothiadiazine-1,1-dione
• IUPAC Traditional name: 3-(chloromethyl)-2H-1λ^6,2,4-benzothiadiazine-1,1-dione
• Synonyms: 3-(chloromethyl)-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

Database IDs

• MDL Number: MFCD03018284
• PubChem SID: 164323374
• PubChem CID: 4132234

CALCULATED PROPERTIES

• Acid pKa: 6.837863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0489395
• LogD (pH = 7.4): 0.5499366
• Log P: 1.0661747
• Molar Refractivity: 55.2226 cm^3
• Polarizability: 21.187525 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%