3H-1-benzofuran-2-one;phosphorous acid

C8H9O5P — CID 161350819

IUPAC3H-1-benzofuran-2-one;phosphorous acid
SMILESO=C1Cc2ccccc2O1.OP(O)O
InChIInChI=1S/C8H6O2.H3O3P/c9-8-5-6-3-1-2-4-7(6)10-8;1-4(2)3/h1-4H,5H2;1-3H
InChIKeyVNXBYOWAYCPXMF-UHFFFAOYSA-N
MW216.13 g/mol
LogP0.34
Rot. Bonds

About 3H-1-benzofuran-2-one;phosphorous acid

3H-1-benzofuran-2-one;phosphorous acid (PubChem CID 161350819) has the molecular formula C8H9O5P and a molecular weight of 216.13 g/mol. Its IUPAC name is 3H-1-benzofuran-2-one;phosphorous acid.

Molecular Properties

Compound Name3H-1-benzofuran-2-one;phosphorous acid
PubChem CID161350819
Molecular FormulaC8H9O5P
Molecular Weight216.13 g/mol
Exact Mass216.02
IUPAC Name3H-1-benzofuran-2-one;phosphorous acid
SMILESO=C1Cc2ccccc2O1.OP(O)O
InChIInChI=1S/C8H6O2.H3O3P/c9-8-5-6-3-1-2-4-7(6)10-8;1-4(2)3/h1-4H,5H2;1-3H
InChIKeyVNXBYOWAYCPXMF-UHFFFAOYSA-N
XLogP0.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3H-1-benzofuran-2-one;phosphorous acid?
The IUPAC name of 3H-1-benzofuran-2-one;phosphorous acid (CID 161350819) is 3H-1-benzofuran-2-one;phosphorous acid.
What is the SMILES notation for 3H-1-benzofuran-2-one;phosphorous acid?
The canonical SMILES for 3H-1-benzofuran-2-one;phosphorous acid is O=C1Cc2ccccc2O1.OP(O)O.
What is the InChIKey of 3H-1-benzofuran-2-one;phosphorous acid?
The InChIKey is VNXBYOWAYCPXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.H3O3P/c9-8-5-6-3-1-2-4-7(6)10-8;1-4(2)3/h1-4H,5H2;1-3H.
What are the key properties of 3H-1-benzofuran-2-one;phosphorous acid?
3H-1-benzofuran-2-one;phosphorous acid has a molecular weight of 216.13 g/mol, XLogP of 0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1-benzofuran-2-one;phosphorous acid is sourced from PubChem (CID 161350819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).