[4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid

C9H14BO4P — CID 155640252

IUPAC[4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid
SMILESCCOP(C)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H14BO4P/c1-3-14-15(2,13)9-6-4-8(5-7-9)10(11)12/h4-7,11-12H,3H2,1-2H3
InChIKeyGHXPVOJKMJJNLX-UHFFFAOYSA-N
MW227.99 g/mol
LogP-0.06
Rot. Bonds4

About [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid

[4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid (PubChem CID 155640252) has the molecular formula C9H14BO4P and a molecular weight of 227.99 g/mol. Its IUPAC name is [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid
PubChem CID155640252
Molecular FormulaC9H14BO4P
Molecular Weight227.99 g/mol
Exact Mass228.07
IUPAC Name[4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid
SMILESCCOP(C)(=O)c1ccc(B(O)O)cc1
InChIInChI=1S/C9H14BO4P/c1-3-14-15(2,13)9-6-4-8(5-7-9)10(11)12/h4-7,11-12H,3H2,1-2H3
InChIKeyGHXPVOJKMJJNLX-UHFFFAOYSA-N
XLogP-0.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.99
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid?
The IUPAC name of [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid (CID 155640252) is [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid.
What is the SMILES notation for [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid?
The canonical SMILES for [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid is CCOP(C)(=O)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid?
The InChIKey is GHXPVOJKMJJNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BO4P/c1-3-14-15(2,13)9-6-4-8(5-7-9)10(11)12/h4-7,11-12H,3H2,1-2H3.
What are the key properties of [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid?
[4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid has a molecular weight of 227.99 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethoxy(methyl)phosphoryl]phenyl]boronic acid is sourced from PubChem (CID 155640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).