[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate

C21H16O5S — CID 24990334

IUPAC[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16O5S/c22-18-11-6-16(7-12-18)8-15-21(23)17-9-13-19(14-10-17)26-27(24,25)20-4-2-1-3-5-20/h1-15,22H/b15-8+
InChIKeyVYVPWMUXROSXGZ-OVCLIPMQSA-N
MW380.42 g/mol
LogP4.06
Rot. Bonds6

About [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate

[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate (PubChem CID 24990334) has the molecular formula C21H16O5S and a molecular weight of 380.42 g/mol. Its IUPAC name is [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate
PubChem CID24990334
Molecular FormulaC21H16O5S
Molecular Weight380.42 g/mol
Exact Mass380.07
IUPAC Name[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate
SMILESO=C(/C=C/c1ccc(O)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H16O5S/c22-18-11-6-16(7-12-18)8-15-21(23)17-9-13-19(14-10-17)26-27(24,25)20-4-2-1-3-5-20/h1-15,22H/b15-8+
InChIKeyVYVPWMUXROSXGZ-OVCLIPMQSA-N
XLogP4.06
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
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-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate (CID 24990334) is [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate is O=C(/C=C/c1ccc(O)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate?
The InChIKey is VYVPWMUXROSXGZ-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H16O5S/c22-18-11-6-16(7-12-18)8-15-21(23)17-9-13-19(14-10-17)26-27(24,25)20-4-2-1-3-5-20/h1-15,22H/b15-8+.
What are the key properties of [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate?
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate has a molecular weight of 380.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] benzenesulfonate is sourced from PubChem (CID 24990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).