3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid

C14H12O6S — CID 155792905

IUPAC3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid
SMILESO=S(=O)(OO)c1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)21(18,19)20-17/h1-9,15-17H/b2-1+
InChIKeyJGOLZEZOJDWBNA-OWOJBTEDSA-N
MW308.31 g/mol
LogP2.45
Rot. Bonds4

About 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid

3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid (PubChem CID 155792905) has the molecular formula C14H12O6S and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid.

Molecular Properties

Compound Name3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid
PubChem CID155792905
Molecular FormulaC14H12O6S
Molecular Weight308.31 g/mol
Exact Mass308.04
IUPAC Name3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid
SMILESO=S(=O)(OO)c1cc(O)cc(/C=C/c2ccc(O)cc2)c1
InChIInChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)21(18,19)20-17/h1-9,15-17H/b2-1+
InChIKeyJGOLZEZOJDWBNA-OWOJBTEDSA-N
XLogP2.45
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid?
The IUPAC name of 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid (CID 155792905) is 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid.
What is the SMILES notation for 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid?
The canonical SMILES for 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid is O=S(=O)(OO)c1cc(O)cc(/C=C/c2ccc(O)cc2)c1.
What is the InChIKey of 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid?
The InChIKey is JGOLZEZOJDWBNA-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H12O6S/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(8-11)21(18,19)20-17/h1-9,15-17H/b2-1+.
What are the key properties of 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid?
3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzenesulfonoperoxoic acid is sourced from PubChem (CID 155792905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).