3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane

C45H44Cl2F6N2O8P2S2 — CID 54737816

About 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane

3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane (PubChem CID 54737816) has the molecular formula C45H44Cl2F6N2O8P2S2 and a molecular weight of 1051.83 g/mol. Its IUPAC name is 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane.

Molecular Properties

• Compound Name: 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane
• PubChem CID: 54737816
• Molecular Formula: C45H44Cl2F6N2O8P2S2
• Molecular Weight: 1051.83 g/mol
• Exact Mass: 1050.13
• IUPAC Name: 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane
• SMILES: CP(C)(=S)OCC(F)(F)F.Cc1ccc(Cl)c(-c2c(O)c(C)c(-c3ccccn3)oc2=O)c1C.Cc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1C
• InChI: InChI=1S/C22H20ClF3NO4PS.C19H16ClNO3.C4H8F3OPS/c1-12-8-9-15(23)17(13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)16-7-5-6-10-27-16;1-10-7-8-13(20)15(11(10)2)16-17(22)12(3)18(24-19(16)23)14-6-4-5-9-21-14;1-9(2,10)8-3-4(5,6)7/h5-10H,11H2,1-4H3;4-9,22H,1-3H3;3H2,1-2H3
• InChIKey: HIMABSUGULACFV-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 134.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.83
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

The IUPAC name of 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane (CID 54737816) is 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane.

What is the SMILES notation for 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

The canonical SMILES for 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane is CP(C)(=S)OCC(F)(F)F.Cc1ccc(Cl)c(-c2c(O)c(C)c(-c3ccccn3)oc2=O)c1C.Cc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1C.

What is the InChIKey of 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

The InChIKey is HIMABSUGULACFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3NO4PS.C19H16ClNO3.C4H8F3OPS/c1-12-8-9-15(23)17(13(12)2)18-20(31-32(4,33)29-11-22(24,25)26)14(3)19(30-21(18)28)16-7-5-6-10-27-16;1-10-7-8-13(20)15(11(10)2)16-17(22)12(3)18(24-19(16)23)14-6-4-5-9-21-14;1-9(2,10)8-3-4(5,6)7/h5-10H,11H2,1-4H3;4-9,22H,1-3H3;3H2,1-2H3.

What are the key properties of 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane?

3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane has a molecular weight of 1051.83 g/mol, XLogP of 13.72, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane is sourced from PubChem (CID 54737816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).