1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one

C28H25O5PS — CID 16761278

IUPAC1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)COc2ccccc2P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25O5PS/c1-22-16-18-26(19-17-22)35(31,32)21-23(29)20-33-27-14-8-9-15-28(27)34(30,24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-19H,20-21H2,1H3
InChIKeyHJYVAXNNFFMRPL-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.06
Rot. Bonds9

About 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one

1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one (PubChem CID 16761278) has the molecular formula C28H25O5PS and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one.

Molecular Properties

Compound Name1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one
PubChem CID16761278
Molecular FormulaC28H25O5PS
Molecular Weight504.54 g/mol
Exact Mass504.12
IUPAC Name1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one
SMILESCc1ccc(S(=O)(=O)CC(=O)COc2ccccc2P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H25O5PS/c1-22-16-18-26(19-17-22)35(31,32)21-23(29)20-33-27-14-8-9-15-28(27)34(30,24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-19H,20-21H2,1H3
InChIKeyHJYVAXNNFFMRPL-UHFFFAOYSA-N
XLogP4.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-methylphenoxy)acetyl]-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 9469934
1-bis(4-methylphenyl)phosphoryl-2-[[[2-bis(4-methylphenyl)phosphorylphenoxy]methyl-methylphosphoryl]methoxy]benzene
CID 15910881
N'-[2-(2-methoxyphenoxy)acetyl]-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 9470869
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782
1-diphenylphosphoryl-2-(2-diphenylphosphorylphenoxy)benzene;ethane
CID 144799075
1,2-bis[bis(4-methylphenyl)phosphoryl]benzene
CID 139462616
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974035
2-(4-methylphenyl)sulfonyl-N,N-diphenylacetamide
CID 3265558
2-[2-(hydrazinecarbonyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 54793411
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886

Frequently Asked Questions

What is the IUPAC name of 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one?
The IUPAC name of 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one (CID 16761278) is 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one.
What is the SMILES notation for 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one?
The canonical SMILES for 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one is Cc1ccc(S(=O)(=O)CC(=O)COc2ccccc2P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one?
The InChIKey is HJYVAXNNFFMRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O5PS/c1-22-16-18-26(19-17-22)35(31,32)21-23(29)20-33-27-14-8-9-15-28(27)34(30,24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-19H,20-21H2,1H3.
What are the key properties of 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one?
1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one has a molecular weight of 504.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diphenylphosphorylphenoxy)-3-(4-methylphenyl)sulfonylpropan-2-one is sourced from PubChem (CID 16761278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).