[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate

C20H21F3O8S2 — CID 87269860

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OS(=O)(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H21F3O8S2/c1-27-14-10-17(29-3)15(18(11-14)30-4)7-8-32(24)12-13-5-6-16(28-2)19(9-13)31-33(25,26)20(21,22)23/h5-11H,12H2,1-4H3/b8-7+
InChIKeyYDYKONHGEQLFCY-BQYQJAHWSA-N
MW510.51 g/mol
LogP3.87
Rot. Bonds10

About [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate (PubChem CID 87269860) has the molecular formula C20H21F3O8S2 and a molecular weight of 510.51 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
PubChem CID87269860
Molecular FormulaC20H21F3O8S2
Molecular Weight510.51 g/mol
Exact Mass510.06
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OS(=O)(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H21F3O8S2/c1-27-14-10-17(29-3)15(18(11-14)30-4)7-8-32(24)12-13-5-6-16(28-2)19(9-13)31-33(25,26)20(21,22)23/h5-11H,12H2,1-4H3/b8-7+
InChIKeyYDYKONHGEQLFCY-BQYQJAHWSA-N
XLogP3.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[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]phenol
CID 11474409
diethyl [2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfinylmethyl]phenyl] phosphate
CID 67103179
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-[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] 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-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
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
CID 91601755
4-[2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]anilino]-2-oxoethoxy]-4-oxobutanoic acid
CID 11295573

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate (CID 87269860) is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OS(=O)(=O)C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is YDYKONHGEQLFCY-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21F3O8S2/c1-27-14-10-17(29-3)15(18(11-14)30-4)7-8-32(24)12-13-5-6-16(28-2)19(9-13)31-33(25,26)20(21,22)23/h5-11H,12H2,1-4H3/b8-7+.
What are the key properties of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate?
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 510.51 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 87269860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).