[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate

C9H10O5S — CID 131838907

IUPAC[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(/C=C/CO)c1
InChIInChI=1S/C9H10O5S/c10-6-2-4-8-3-1-5-9(7-8)14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/b4-2+
InChIKeyHWTANBHBZMECOV-DUXPYHPUSA-N
MW230.24 g/mol
LogP0.87
Rot. Bonds4

About [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate

[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate (PubChem CID 131838907) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
PubChem CID131838907
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1cccc(/C=C/CO)c1
InChIInChI=1S/C9H10O5S/c10-6-2-4-8-3-1-5-9(7-8)14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/b4-2+
InChIKeyHWTANBHBZMECOV-DUXPYHPUSA-N
XLogP0.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate?
The IUPAC name of [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate (CID 131838907) is [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate.
What is the SMILES notation for [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate?
The canonical SMILES for [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate is O=S(=O)(O)Oc1cccc(/C=C/CO)c1.
What is the InChIKey of [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate?
The InChIKey is HWTANBHBZMECOV-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H10O5S/c10-6-2-4-8-3-1-5-9(7-8)14-15(11,12)13/h1-5,7,10H,6H2,(H,11,12,13)/b4-2+.
What are the key properties of [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate?
[3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate has a molecular weight of 230.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-hydroxyprop-1-enyl]phenyl] hydrogen sulfate is sourced from PubChem (CID 131838907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).