3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one

C21H25ClF3O5PS — CID 118056535

About 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one

3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 118056535) has the molecular formula C21H25ClF3O5PS and a molecular weight of 512.91 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

• Compound Name: 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one
• PubChem CID: 118056535
• Molecular Formula: C21H25ClF3O5PS
• Molecular Weight: 512.91 g/mol
• Exact Mass: 512.08
• IUPAC Name: 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one
• SMILES: COCC1CCCC2(C1)OC(=O)C(c1ccc(Cl)cc1C)=C2OP(C)(=S)OCC(F)(F)F
• InChI: InChI=1S/C21H25ClF3O5PS/c1-13-9-15(22)6-7-16(13)17-18(30-31(3,32)28-12-21(23,24)25)20(29-19(17)26)8-4-5-14(10-20)11-27-2/h6-7,9,14H,4-5,8,10-12H2,1-3H3
• InChIKey: PLVNKYZDCUNXPS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 53.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.91
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one?

The IUPAC name of 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one (CID 118056535) is 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one.

What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one?

The canonical SMILES for 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one is COCC1CCCC2(C1)OC(=O)C(c1ccc(Cl)cc1C)=C2OP(C)(=S)OCC(F)(F)F.

What is the InChIKey of 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one?

The InChIKey is PLVNKYZDCUNXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3O5PS/c1-13-9-15(22)6-7-16(13)17-18(30-31(3,32)28-12-21(23,24)25)20(29-19(17)26)8-4-5-14(10-20)11-27-2/h6-7,9,14H,4-5,8,10-12H2,1-3H3.

What are the key properties of 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one?

3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 512.91 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-methylphenyl)-7-(methoxymethyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 118056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).