chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane

C39H45ClF6N4O8P2S2 — CID 162073450

About chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane

chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane (PubChem CID 162073450) has the molecular formula C39H45ClF6N4O8P2S2 and a molecular weight of 973.33 g/mol. Its IUPAC name is chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane.

Molecular Properties

• Compound Name: chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane
• PubChem CID: 162073450
• Molecular Formula: C39H45ClF6N4O8P2S2
• Molecular Weight: 973.33 g/mol
• Exact Mass: 972.17
• IUPAC Name: chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane
• SMILES: C.CP(=S)(Cl)OCC(F)(F)F.Cc1cc(-c2ccccc2)nn1C1=C(O)C(C)(C)OC1=O.Cc1cc(-c2ccccc2)nn1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O
• InChI: InChI=1S/C19H20F3N2O4PS.C16H16N2O3.C3H5ClF3OPS.CH4/c1-12-10-14(13-8-6-5-7-9-13)23-24(12)15-16(18(2,3)27-17(15)25)28-29(4,30)26-11-19(20,21)22;1-10-9-12(11-7-5-4-6-8-11)17-18(10)13-14(19)16(2,3)21-15(13)20;1-9(4,10)8-2-3(5,6)7;/h5-10H,11H2,1-4H3;4-9,19H,1-3H3;2H2,1H3;1H4
• InChIKey: ZBJXWPQDCLLQSW-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 136.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.33
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane?

The IUPAC name of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane (CID 162073450) is chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane.

What is the SMILES notation for chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane?

The canonical SMILES for chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane is C.CP(=S)(Cl)OCC(F)(F)F.Cc1cc(-c2ccccc2)nn1C1=C(O)C(C)(C)OC1=O.Cc1cc(-c2ccccc2)nn1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O.

What is the InChIKey of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane?

The InChIKey is ZBJXWPQDCLLQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N2O4PS.C16H16N2O3.C3H5ClF3OPS.CH4/c1-12-10-14(13-8-6-5-7-9-13)23-24(12)15-16(18(2,3)27-17(15)25)28-29(4,30)26-11-19(20,21)22;1-10-9-12(11-7-5-4-6-8-11)17-18(10)13-14(19)16(2,3)21-15(13)20;1-9(4,10)8-2-3(5,6)7;/h5-10H,11H2,1-4H3;4-9,19H,1-3H3;2H2,1H3;1H4.

What are the key properties of chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane?

chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane has a molecular weight of 973.33 g/mol, XLogP of 11.20, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-λ5-phosphane;5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one;4-hydroxy-5,5-dimethyl-3-(5-methyl-3-phenylpyrazol-1-yl)furan-2-one;methane is sourced from PubChem (CID 162073450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).