[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate

C9H10O6S — CID 131837833

IUPAC[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate
SMILESO=S(=O)(O)OC/C=C/c1cc(O)ccc1O
InChIInChI=1S/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/b2-1+
InChIKeyXUGRWMUHTDEQNC-OWOJBTEDSA-N
MW246.24 g/mol
LogP0.93
Rot. Bonds4

About [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate

[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate (PubChem CID 131837833) has the molecular formula C9H10O6S and a molecular weight of 246.24 g/mol. Its IUPAC name is [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate
PubChem CID131837833
Molecular FormulaC9H10O6S
Molecular Weight246.24 g/mol
Exact Mass246.02
IUPAC Name[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate
SMILESO=S(=O)(O)OC/C=C/c1cc(O)ccc1O
InChIInChI=1S/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/b2-1+
InChIKeyXUGRWMUHTDEQNC-OWOJBTEDSA-N
XLogP0.93
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate?
The IUPAC name of [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate (CID 131837833) is [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate.
What is the SMILES notation for [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate?
The canonical SMILES for [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate is O=S(=O)(O)OC/C=C/c1cc(O)ccc1O.
What is the InChIKey of [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate?
The InChIKey is XUGRWMUHTDEQNC-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H10O6S/c10-8-3-4-9(11)7(6-8)2-1-5-15-16(12,13)14/h1-4,6,10-11H,5H2,(H,12,13,14)/b2-1+.
What are the key properties of [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate?
[(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate has a molecular weight of 246.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2,5-dihydroxyphenyl)prop-2-enyl] hydrogen sulfate is sourced from PubChem (CID 131837833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).