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

C43H40Cl2F6N2O8P2S2 — CID 54728145

About 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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 54728145) has the molecular formula C43H40Cl2F6N2O8P2S2 and a molecular weight of 1023.77 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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: 54728145
• Molecular Formula: C43H40Cl2F6N2O8P2S2
• Molecular Weight: 1023.77 g/mol
• Exact Mass: 1022.10
• IUPAC Name: 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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)c1.Cc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1
• InChI: InChI=1S/C21H18ClF3NO4PS.C18H14ClNO3.C4H8F3OPS/c1-12-7-8-15(22)14(10-12)17-19(30-31(3,32)28-11-21(23,24)25)13(2)18(29-20(17)27)16-6-4-5-9-26-16;1-10-6-7-13(19)12(9-10)15-16(21)11(2)17(23-18(15)22)14-5-3-4-8-20-14;1-9(2,10)8-3-4(5,6)7/h4-10H,11H2,1-3H3;3-9,21H,1-2H3;3H2,1-2H3
• InChIKey: QQEVCWRKBNOTMO-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 134.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.77
LogP ≤ 5	13.10
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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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 54728145) is 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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)c1.Cc1ccc(Cl)c(-c2c(OP(C)(=S)OCC(F)(F)F)c(C)c(-c3ccccn3)oc2=O)c1.

What is the InChIKey of 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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 QQEVCWRKBNOTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3NO4PS.C18H14ClNO3.C4H8F3OPS/c1-12-7-8-15(22)14(10-12)17-19(30-31(3,32)28-11-21(23,24)25)13(2)18(29-20(17)27)16-6-4-5-9-26-16;1-10-6-7-13(19)12(9-10)15-16(21)11(2)17(23-18(15)22)14-5-3-4-8-20-14;1-9(2,10)8-3-4(5,6)7/h4-10H,11H2,1-3H3;3-9,21H,1-2H3;3H2,1-2H3.

What are the key properties of 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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 1023.77 g/mol, XLogP of 13.10, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-5-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-5-methylphenyl)-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 54728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).