[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate

C23H20O5S — CID 17386914

IUPAC[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H20O5S/c1-17-3-14-22(15-4-17)29(25,26)28-21-12-8-19(9-13-21)23(24)16-7-18-5-10-20(27-2)11-6-18/h3-16H,1-2H3/b16-7+
InChIKeySVGDNJMTUSALON-FRKPEAEDSA-N
MW408.48 g/mol
LogP4.67
Rot. Bonds7

About [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate

[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 17386914) has the molecular formula C23H20O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
PubChem CID17386914
Molecular FormulaC23H20O5S
Molecular Weight408.48 g/mol
Exact Mass408.10
IUPAC Name[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C23H20O5S/c1-17-3-14-22(15-4-17)29(25,26)28-21-12-8-19(9-13-21)23(24)16-7-18-5-10-20(27-2)11-6-18/h3-16H,1-2H3/b16-7+
InChIKeySVGDNJMTUSALON-FRKPEAEDSA-N
XLogP4.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate (CID 17386914) is [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate is COc1ccc(/C=C/C(=O)c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is SVGDNJMTUSALON-FRKPEAEDSA-N. The full InChI is InChI=1S/C23H20O5S/c1-17-3-14-22(15-4-17)29(25,26)28-21-12-8-19(9-13-21)23(24)16-7-18-5-10-20(27-2)11-6-18/h3-16H,1-2H3/b16-7+.
What are the key properties of [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate?
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 408.48 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 17386914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).