5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one

C22H22F3O4PS — CID 23390547

IUPAC5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one
SMILESCc1ccc(-c2ccccc2)cc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O
InChIInChI=1S/C22H22F3O4PS/c1-14-10-11-16(15-8-6-5-7-9-15)12-17(14)18-19(21(2,3)28-20(18)26)29-30(4,31)27-13-22(23,24)25/h5-12H,13H2,1-4H3
InChIKeyDKQORDQIBDVRBY-UHFFFAOYSA-N
MW470.45 g/mol
LogP6.24
Rot. Bonds6

About 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one

5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one (PubChem CID 23390547) has the molecular formula C22H22F3O4PS and a molecular weight of 470.45 g/mol. Its IUPAC name is 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one.

Molecular Properties

Compound Name5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one
PubChem CID23390547
Molecular FormulaC22H22F3O4PS
Molecular Weight470.45 g/mol
Exact Mass470.09
IUPAC Name5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one
SMILESCc1ccc(-c2ccccc2)cc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O
InChIInChI=1S/C22H22F3O4PS/c1-14-10-11-16(15-8-6-5-7-9-15)12-17(14)18-19(21(2,3)28-20(18)26)29-30(4,31)27-13-22(23,24)25/h5-12H,13H2,1-4H3
InChIKeyDKQORDQIBDVRBY-UHFFFAOYSA-N
XLogP6.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
The IUPAC name of 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one (CID 23390547) is 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one.
What is the SMILES notation for 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
The canonical SMILES for 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one is Cc1ccc(-c2ccccc2)cc1C1=C(OP(C)(=S)OCC(F)(F)F)C(C)(C)OC1=O.
What is the InChIKey of 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
The InChIKey is DKQORDQIBDVRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3O4PS/c1-14-10-11-16(15-8-6-5-7-9-15)12-17(14)18-19(21(2,3)28-20(18)26)29-30(4,31)27-13-22(23,24)25/h5-12H,13H2,1-4H3.
What are the key properties of 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one?
5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one has a molecular weight of 470.45 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(2-methyl-5-phenylphenyl)-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxyfuran-2-one is sourced from PubChem (CID 23390547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).