1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide

C8H8O3P+ — CID 130387772

IUPAC1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide
SMILESO=[P+]1OCc2ccccc2CO1
InChIInChI=1S/C8H8O3P/c9-12-10-5-7-3-1-2-4-8(7)6-11-12/h1-4H,5-6H2/q+1
InChIKeyXALSXBOMXFOQRG-UHFFFAOYSA-N
MW183.12 g/mol
LogP2.39
Rot. Bonds

About 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide

1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide (PubChem CID 130387772) has the molecular formula C8H8O3P+ and a molecular weight of 183.12 g/mol. Its IUPAC name is 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide.

Molecular Properties

Compound Name1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide
PubChem CID130387772
Molecular FormulaC8H8O3P+
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide
SMILESO=[P+]1OCc2ccccc2CO1
InChIInChI=1S/C8H8O3P/c9-12-10-5-7-3-1-2-4-8(7)6-11-12/h1-4H,5-6H2/q+1
InChIKeyXALSXBOMXFOQRG-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide?
The IUPAC name of 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide (CID 130387772) is 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide.
What is the SMILES notation for 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide?
The canonical SMILES for 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide is O=[P+]1OCc2ccccc2CO1.
What is the InChIKey of 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide?
The InChIKey is XALSXBOMXFOQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3P/c9-12-10-5-7-3-1-2-4-8(7)6-11-12/h1-4H,5-6H2/q+1.
What are the key properties of 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide?
1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide has a molecular weight of 183.12 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium 3-oxide is sourced from PubChem (CID 130387772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).