Sulfentrazone

C₁₁H₁₀Cl₂F₂N₄O₃SCAS 122836-35-5387.18 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Sulfonamide

Properties

Molecular formula: C₁₁H₁₀Cl₂F₂N₄O₃S
Molar mass: 387.18 g/mol
Exact mass: 385.9819 Da
Density: 1.21 g/mL (at 20 °C)
Melting point: 121–123 °C
pKa: 6.56
Water solubility: 110 mg/L (25 °C)
logP: 2.42Crippen estimate
Polar surface area: 86.0 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Warning

H319 Causes serious eye irritation40.6% of notifiers
H332 Harmful if inhaled58% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure43.5% of notifiers
H411 Toxic to aquatic life with long lasting effects43.5% of notifiers

Aggregated from 69 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P317, P319, P337+P317, P391, P501

Identifiers

CAS number

122836-35-5

SMILES

Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F

InChIKey

OORLZFUTLGXMEF-UHFFFAOYSA-N

InChI

InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.40 (t, J(H,F) = 47.0 Hz, 1H), 8.10 (s, 1H), 7.61 (s, 1H), 4.70 (br s, 1H), 2.95 (s, 3H), 1.71 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 162.0 (t, J(C,F) = 3.0 Hz), 158.6 (t, J(C,F) = 3.0 Hz), 136.5, 136.5, 129.2, 123.3, 123.3, 115.5 (t, J(C,F) = 240.0 Hz), 114.2, 33.2, 17.2.

[M + H]+

[M + H]+ Calcd for C11H11Cl2F2N4O3S 386.9891

[M + Na]+

[M + Na]+ Calcd for C11H10Cl2F2N4NaO3S 408.9711

[M − H]−

[M − H]− Calcd for C11H9Cl2F2N4O3S 384.9746

Elemental analysis

Anal. Calcd for C11H10Cl2F2N4O3S: C, 34.12; H, 2.60; N, 14.47; S, 8.28.

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names

Methanesulfonamide, N-[2,4-dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]-
N-[2,4-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
F 6285
Authority
Authority 75DF
Capaz
Boral
Blanket
Spartan
Dismiss
2′,4′-Dichloro-5′-(4-difluoromethyl-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl)methanesulfonanilide

Work with Sulfentrazone

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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