potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate

C14H11KO6S — CID 46855201

IUPACpotassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate
SMILESO=S(=O)([O-])Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[K+]
InChIInChI=1S/C14H12O6S.K/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19;/h1-9,15-16H,(H,17,18,19);/q;+1/p-1/b2-1+;
InChIKeyDBEZAQWZIMHBRG-TYYBGVCCSA-M
MW346.40 g/mol
LogP-0.89
Rot. Bonds4

About potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate

potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate (PubChem CID 46855201) has the molecular formula C14H11KO6S and a molecular weight of 346.40 g/mol. Its IUPAC name is potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate.

Molecular Properties

Compound Namepotassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate
PubChem CID46855201
Molecular FormulaC14H11KO6S
Molecular Weight346.40 g/mol
Exact Mass345.99
IUPAC Namepotassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate
SMILESO=S(=O)([O-])Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[K+]
InChIInChI=1S/C14H12O6S.K/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19;/h1-9,15-16H,(H,17,18,19);/q;+1/p-1/b2-1+;
InChIKeyDBEZAQWZIMHBRG-TYYBGVCCSA-M
XLogP-0.89
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(3,5-dihydroxyphenyl) sulfate
CID 171119883
4-[2-(3,5-dihydroxyphenyl)ethenyl]benzenesulfonic acid
CID 173073405
5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;methane
CID 74438837
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;phosphoric acid
CID 25189491
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]acetic acid
CID 75052814
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
[4-(2-phenylethenyl)phenyl] hydrogen sulfate
CID 175093290
5-[2-(4-propoxyphenyl)ethenyl]benzene-1,3-diol
CID 67436297
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
[4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenyl] hydrogen sulfate
CID 131834450

Frequently Asked Questions

What is the IUPAC name of potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate?
The IUPAC name of potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate (CID 46855201) is potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate.
What is the SMILES notation for potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate?
The canonical SMILES for potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate is O=S(=O)([O-])Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[K+].
What is the InChIKey of potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate?
The InChIKey is DBEZAQWZIMHBRG-TYYBGVCCSA-M. The full InChI is InChI=1S/C14H12O6S.K/c15-12-7-11(8-13(16)9-12)2-1-10-3-5-14(6-4-10)20-21(17,18)19;/h1-9,15-16H,(H,17,18,19);/q;+1/p-1/b2-1+;.
What are the key properties of potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate?
potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate has a molecular weight of 346.40 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] sulfate is sourced from PubChem (CID 46855201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).