methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate

C22H17FO4S — CID 11646916

IUPACmethyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C22H17FO4S/c1-27-22(24)18-3-2-4-21(15-18)28(25,26)20-13-9-17(10-14-20)6-5-16-7-11-19(23)12-8-16/h2-15H,1H3/b6-5+
InChIKeyVKFYENBYTJCBJP-AATRIKPKSA-N
MW396.44 g/mol
LogP4.62
Rot. Bonds5

About methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate

methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate (PubChem CID 11646916) has the molecular formula C22H17FO4S and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate
PubChem CID11646916
Molecular FormulaC22H17FO4S
Molecular Weight396.44 g/mol
Exact Mass396.08
IUPAC Namemethyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C22H17FO4S/c1-27-22(24)18-3-2-4-21(15-18)28(25,26)20-13-9-17(10-14-20)6-5-16-7-11-19(23)12-8-16/h2-15H,1H3/b6-5+
InChIKeyVKFYENBYTJCBJP-AATRIKPKSA-N
XLogP4.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.62
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 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate (CID 11646916) is methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3)cc2)c1.
What is the InChIKey of methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
The InChIKey is VKFYENBYTJCBJP-AATRIKPKSA-N. The full InChI is InChI=1S/C22H17FO4S/c1-27-22(24)18-3-2-4-21(15-18)28(25,26)20-13-9-17(10-14-20)6-5-16-7-11-19(23)12-8-16/h2-15H,1H3/b6-5+.
What are the key properties of methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate?
methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate has a molecular weight of 396.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-2-(4-fluorophenyl)ethenyl]phenyl]sulfonylbenzoate is sourced from PubChem (CID 11646916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).