3-(propan-2-yl)-3,4-dihydro(4a,5,6,7,8,8a-13C6)-1H-2λ6,1,3-benzothiadiazine-2,2,4-trione

• ChemBase ID: 161138
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 246.23480903
• Monoisotopic Mass: 246.07699228
• SMILES: [13cH]1[13cH][13cH][13c]2[13c]([13cH]1)NS(=O)(=O)N(C2=O)C(C)C
• Canonical SMILES: CC(N1C(=O)[13c]2[13cH][13cH][13cH][13cH][13c]2NS1(=O)=O)C
• InChI: InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7,11H,1-2H3/i3+1,4+1,5+1,6+1,8+1,9+1
• InChIKey: ZOMSMJKLGFBRBS-CICUYXHZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3,4-dihydro(4a,5,6,7,8,8a-^1^3C₆)-1H-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• IUPAC Traditional name: 3-isopropyl(4a,5,6,7,8,8a-^1^3C₆)-1H-2λ^6,1,3-benzothiadiazine-2,2,4-trione
• Synonyms: 3-(1-Methylethyl)-2,1,3-benzothiadiazin-4(3H)-one-13C6 2,2-Dioxide; 3,4-Dihydro-3-isopropyl-1H-2,1,3-benzothiadiazin-4-one-13C6 2,2-Dioxide; 3-Isopropyl-1H-2,1,3-benzothiadiazin-4(3H)-one-13C6 2,2-Dioxide; Basagran-13C6; Basagran 480-13C6; Basamais-13C6; Bazargan-13C6; Bendioxide-13C6; Corsar-13C6; Leader-13C6; Bentazon-13C6

Database IDs

• PubChem SID: 162255273
• PubChem CID: 71313633

CALCULATED PROPERTIES

• Acid pKa: 8.024053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7557773
• LogD (pH = 7.4): 0.6759405
• Log P: 0.7569266
• Molar Refractivity: 59.7584 cm^3
• Polarizability: 23.327711 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B120582

Labelled Bentazon (B120580). Herbicide.

REFERENCES

• Ghirardello, D., et al.: Environ. Sci. Technol., 44, 9010 (2010)
• Frihauf, J., et al.: Weed Technol., 24, 262 (2010)
• Rotroff, D., et al.: Toxicol. Sci., 117, 348 (2010)