methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate

C22H16F2O4S — CID 11509873

IUPACmethyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H16F2O4S/c1-28-22(25)19-4-2-3-5-21(19)29(26,27)18-12-7-15(8-13-18)6-9-16-10-11-17(23)14-20(16)24/h2-14H,1H3/b9-6+
InChIKeyBZCQIVSSFOLPNG-RMKNXTFCSA-N
MW414.43 g/mol
LogP4.75
Rot. Bonds5

About methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate

methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate (PubChem CID 11509873) has the molecular formula C22H16F2O4S and a molecular weight of 414.43 g/mol. Its IUPAC name is methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate
PubChem CID11509873
Molecular FormulaC22H16F2O4S
Molecular Weight414.43 g/mol
Exact Mass414.07
IUPAC Namemethyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H16F2O4S/c1-28-22(25)19-4-2-3-5-21(19)29(26,27)18-12-7-15(8-13-18)6-9-16-10-11-17(23)14-20(16)24/h2-14H,1H3/b9-6+
InChIKeyBZCQIVSSFOLPNG-RMKNXTFCSA-N
XLogP4.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate (CID 11509873) is methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
The InChIKey is BZCQIVSSFOLPNG-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H16F2O4S/c1-28-22(25)19-4-2-3-5-21(19)29(26,27)18-12-7-15(8-13-18)6-9-16-10-11-17(23)14-20(16)24/h2-14H,1H3/b9-6+.
What are the key properties of methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate has a molecular weight of 414.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 11509873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).