[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate

C18H16O6S — CID 126456034

IUPAC[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate
SMILESCCC(c1ccccc1)c1c(OS(=O)(=O)O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O6S/c1-2-13(12-8-4-3-5-9-12)16-17(24-25(20,21)22)14-10-6-7-11-15(14)23-18(16)19/h3-11,13H,2H2,1H3,(H,20,21,22)
InChIKeyMPVOIMLBHOBOER-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.52
Rot. Bonds5

About [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate

[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate (PubChem CID 126456034) has the molecular formula C18H16O6S and a molecular weight of 360.39 g/mol. Its IUPAC name is [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate
PubChem CID126456034
Molecular FormulaC18H16O6S
Molecular Weight360.39 g/mol
Exact Mass360.07
IUPAC Name[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate
SMILESCCC(c1ccccc1)c1c(OS(=O)(=O)O)c2ccccc2oc1=O
InChIInChI=1S/C18H16O6S/c1-2-13(12-8-4-3-5-9-12)16-17(24-25(20,21)22)14-10-6-7-11-15(14)23-18(16)19/h3-11,13H,2H2,1H3,(H,20,21,22)
InChIKeyMPVOIMLBHOBOER-UHFFFAOYSA-N
XLogP3.52
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate?
The IUPAC name of [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate (CID 126456034) is [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate.
What is the SMILES notation for [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate?
The canonical SMILES for [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate is CCC(c1ccccc1)c1c(OS(=O)(=O)O)c2ccccc2oc1=O.
What is the InChIKey of [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate?
The InChIKey is MPVOIMLBHOBOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6S/c1-2-13(12-8-4-3-5-9-12)16-17(24-25(20,21)22)14-10-6-7-11-15(14)23-18(16)19/h3-11,13H,2H2,1H3,(H,20,21,22).
What are the key properties of [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate?
[2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate has a molecular weight of 360.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(1-phenylpropyl)chromen-4-yl] hydrogen sulfate is sourced from PubChem (CID 126456034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).