(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium

C7H8O4P+ — CID 163471516

IUPAC(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium
SMILESO=P1([OH2+])OCc2ccccc2O1
InChIInChI=1S/C7H7O4P/c8-12(9)10-5-6-3-1-2-4-7(6)11-12/h1-4H,5H2,(H,8,9)/p+1
InChIKeyBWXMZQVOURECFS-UHFFFAOYSA-O
MW187.11 g/mol
LogP1.43
Rot. Bonds

About (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium

(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium (PubChem CID 163471516) has the molecular formula C7H8O4P+ and a molecular weight of 187.11 g/mol. Its IUPAC name is (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium.

Molecular Properties

Compound Name(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium
PubChem CID163471516
Molecular FormulaC7H8O4P+
Molecular Weight187.11 g/mol
Exact Mass187.02
IUPAC Name(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium
SMILESO=P1([OH2+])OCc2ccccc2O1
InChIInChI=1S/C7H7O4P/c8-12(9)10-5-6-3-1-2-4-7(6)11-12/h1-4H,5H2,(H,8,9)/p+1
InChIKeyBWXMZQVOURECFS-UHFFFAOYSA-O
XLogP1.43
TPSA58.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.11
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium?
The IUPAC name of (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium (CID 163471516) is (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium.
What is the SMILES notation for (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium?
The canonical SMILES for (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium is O=P1([OH2+])OCc2ccccc2O1.
What is the InChIKey of (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium?
The InChIKey is BWXMZQVOURECFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7O4P/c8-12(9)10-5-6-3-1-2-4-7(6)11-12/h1-4H,5H2,(H,8,9)/p+1.
What are the key properties of (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium?
(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium has a molecular weight of 187.11 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxidanium is sourced from PubChem (CID 163471516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).