5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene

C22H31O7PS — CID 91128599

IUPAC5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
SMILESCCP(C)(=O)OCOc1cc(C)c(Cc2ccc(OCOC)c(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C22H31O7PS/c1-7-30(5,23)29-15-27-19-10-16(2)20(17(3)11-19)12-18-8-9-21(28-14-26-4)22(13-18)31(6,24)25/h8-11,13H,7,12,14-15H2,1-6H3
InChIKeyFXFMLUDLORKSGT-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.56
Rot. Bonds11

About 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene

5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene (PubChem CID 91128599) has the molecular formula C22H31O7PS and a molecular weight of 470.52 g/mol. Its IUPAC name is 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
PubChem CID91128599
Molecular FormulaC22H31O7PS
Molecular Weight470.52 g/mol
Exact Mass470.15
IUPAC Name5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene
SMILESCCP(C)(=O)OCOc1cc(C)c(Cc2ccc(OCOC)c(S(C)(=O)=O)c2)c(C)c1
InChIInChI=1S/C22H31O7PS/c1-7-30(5,23)29-15-27-19-10-16(2)20(17(3)11-19)12-18-8-9-21(28-14-26-4)22(13-18)31(6,24)25/h8-11,13H,7,12,14-15H2,1-6H3
InChIKeyFXFMLUDLORKSGT-UHFFFAOYSA-N
XLogP4.56
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene?
The IUPAC name of 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene (CID 91128599) is 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene.
What is the SMILES notation for 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene?
The canonical SMILES for 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene is CCP(C)(=O)OCOc1cc(C)c(Cc2ccc(OCOC)c(S(C)(=O)=O)c2)c(C)c1.
What is the InChIKey of 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene?
The InChIKey is FXFMLUDLORKSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O7PS/c1-7-30(5,23)29-15-27-19-10-16(2)20(17(3)11-19)12-18-8-9-21(28-14-26-4)22(13-18)31(6,24)25/h8-11,13H,7,12,14-15H2,1-6H3.
What are the key properties of 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene?
5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene has a molecular weight of 470.52 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(methyl)phosphoryl]oxymethoxy]-2-[[4-(methoxymethoxy)-3-methylsulfonylphenyl]methyl]-1,3-dimethylbenzene is sourced from PubChem (CID 91128599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).