[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

C22H21F5O7S — CID 87269886

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)C(F)(F)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C22H21F5O7S/c1-30-14-10-17(32-3)15(18(11-14)33-4)7-8-35(29)12-13-5-6-16(31-2)19(9-13)34-20(28)21(23,24)22(25,26)27/h5-11H,12H2,1-4H3/b8-7+
InChIKeyLXCFCXCQLXCIKL-BQYQJAHWSA-N
MW524.46 g/mol
LogP4.74
Rot. Bonds10

About [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 87269886) has the molecular formula C22H21F5O7S and a molecular weight of 524.46 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID87269886
Molecular FormulaC22H21F5O7S
Molecular Weight524.46 g/mol
Exact Mass524.09
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)C(F)(F)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C22H21F5O7S/c1-30-14-10-17(32-3)15(18(11-14)33-4)7-8-35(29)12-13-5-6-16(31-2)19(9-13)34-20(28)21(23,24)22(25,26)27/h5-11H,12H2,1-4H3/b8-7+
InChIKeyLXCFCXCQLXCIKL-BQYQJAHWSA-N
XLogP4.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 87269886) is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(OC(=O)C(F)(F)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] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is LXCFCXCQLXCIKL-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21F5O7S/c1-30-14-10-17(32-3)15(18(11-14)33-4)7-8-35(29)12-13-5-6-16(31-2)19(9-13)34-20(28)21(23,24)22(25,26)27/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] 2,2,3,3,3-pentafluoropropanoate?
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 524.46 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 87269886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).