diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate

C23H31O9PS — CID 67103179

IUPACdiethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1cc(CS(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H31O9PS/c1-7-30-33(24,31-8-2)32-23-13-17(9-10-20(23)27-4)16-34(25)12-11-19-21(28-5)14-18(26-3)15-22(19)29-6/h9-15H,7-8,16H2,1-6H3
InChIKeyJAQBIRIGJOYDBY-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.20
Rot. Bonds14

About diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate

diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate (PubChem CID 67103179) has the molecular formula C23H31O9PS and a molecular weight of 514.53 g/mol. Its IUPAC name is diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate.

Molecular Properties

Compound Namediethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
PubChem CID67103179
Molecular FormulaC23H31O9PS
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Namediethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1cc(CS(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H31O9PS/c1-7-30-33(24,31-8-2)32-23-13-17(9-10-20(23)27-4)16-34(25)12-11-19-21(28-5)14-18(26-3)15-22(19)29-6/h9-15H,7-8,16H2,1-6H3
InChIKeyJAQBIRIGJOYDBY-UHFFFAOYSA-N
XLogP5.20
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate
CID 69131035
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
CID 87269860
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] 2-amino-3-hydroxypropanoate
CID 67103049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 87269886
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 4-chloro-4-oxobutanoate
CID 11340946
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]-2-methylpropanoic acid
CID 150415614
2-[[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl]sulfamoyl]acetic acid
CID 68562399
[2-methoxy-5-[[(E)-2-(2,4,6-triethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 69119902
2-acetyloxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102457
4-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-methyl-4-oxobutanoic acid
CID 68557772

Frequently Asked Questions

What is the IUPAC name of diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate?
The IUPAC name of diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate (CID 67103179) is diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate.
What is the SMILES notation for diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate?
The canonical SMILES for diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate is CCOP(=O)(OCC)Oc1cc(CS(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC.
What is the InChIKey of diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate?
The InChIKey is JAQBIRIGJOYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O9PS/c1-7-30-33(24,31-8-2)32-23-13-17(9-10-20(23)27-4)16-34(25)12-11-19-21(28-5)14-18(26-3)15-22(19)29-6/h9-15H,7-8,16H2,1-6H3.
What are the key properties of diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate?
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate has a molecular weight of 514.53 g/mol, XLogP of 5.20, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate is sourced from PubChem (CID 67103179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).