diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate

C23H32NO10PS — CID 69131035

IUPACdiethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1cc(CS(=O)(=O)N/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H32NO10PS/c1-7-32-35(25,33-8-2)34-23-13-17(9-10-20(23)29-4)16-36(26,27)24-12-11-19-21(30-5)14-18(28-3)15-22(19)31-6/h9-15,24H,7-8,16H2,1-6H3/b12-11+
InChIKeyBBCQMMWBOOJXCD-VAWYXSNFSA-N
MW545.55 g/mol
LogP4.37
Rot. Bonds15

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

diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate (PubChem CID 69131035) has the molecular formula C23H32NO10PS and a molecular weight of 545.55 g/mol. Its IUPAC name is diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate.

Molecular Properties

Compound Namediethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate
PubChem CID69131035
Molecular FormulaC23H32NO10PS
Molecular Weight545.55 g/mol
Exact Mass545.15
IUPAC Namediethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate
SMILESCCOP(=O)(OCC)Oc1cc(CS(=O)(=O)N/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H32NO10PS/c1-7-32-35(25,33-8-2)34-23-13-17(9-10-20(23)29-4)16-36(26,27)24-12-11-19-21(30-5)14-18(28-3)15-22(19)31-6/h9-15,24H,7-8,16H2,1-6H3/b12-11+
InChIKeyBBCQMMWBOOJXCD-VAWYXSNFSA-N
XLogP4.37
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
2-hydroxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl]propanoic acid
CID 69131555
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
3-amino-4-methoxy-N-[2-(2,4,6-trimethoxyphenyl)ethenyl]benzenesulfonamide
CID 67318958
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
diethyl [2-methoxy-5-[1-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] phosphate
CID 59330764
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261

Frequently Asked Questions

What is the IUPAC name of diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate?
The IUPAC name of diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate (CID 69131035) is diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate.
What is the SMILES notation for diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate?
The canonical SMILES for diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate is CCOP(=O)(OCC)Oc1cc(CS(=O)(=O)N/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC.
What is the InChIKey of diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate?
The InChIKey is BBCQMMWBOOJXCD-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H32NO10PS/c1-7-32-35(25,33-8-2)34-23-13-17(9-10-20(23)29-4)16-36(26,27)24-12-11-19-21(30-5)14-18(28-3)15-22(19)31-6/h9-15,24H,7-8,16H2,1-6H3/b12-11+.
What are the key properties of diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate?
diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate has a molecular weight of 545.55 g/mol, XLogP of 4.37, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfamoylmethyl]phenyl] phosphate is sourced from PubChem (CID 69131035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).