[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid

C20H16O6P2 — CID 178174312

IUPAC[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid
SMILESO=C(c1cccc(C(=O)P(=O)(O)c2ccccc2)c1)P(=O)(O)c1ccccc1
InChIInChI=1S/C20H16O6P2/c21-19(27(23,24)17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)28(25,26)18-12-5-2-6-13-18/h1-14H,(H,23,24)(H,25,26)
InChIKeyYZMSGQHCTNZWRG-UHFFFAOYSA-N
MW414.29 g/mol
LogP3.16
Rot. Bonds6

About [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid

[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid (PubChem CID 178174312) has the molecular formula C20H16O6P2 and a molecular weight of 414.29 g/mol. Its IUPAC name is [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid.

Molecular Properties

Compound Name[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid
PubChem CID178174312
Molecular FormulaC20H16O6P2
Molecular Weight414.29 g/mol
Exact Mass414.04
IUPAC Name[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid
SMILESO=C(c1cccc(C(=O)P(=O)(O)c2ccccc2)c1)P(=O)(O)c1ccccc1
InChIInChI=1S/C20H16O6P2/c21-19(27(23,24)17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)28(25,26)18-12-5-2-6-13-18/h1-14H,(H,23,24)(H,25,26)
InChIKeyYZMSGQHCTNZWRG-UHFFFAOYSA-N
XLogP3.16
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid?
The IUPAC name of [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid (CID 178174312) is [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid.
What is the SMILES notation for [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid?
The canonical SMILES for [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid is O=C(c1cccc(C(=O)P(=O)(O)c2ccccc2)c1)P(=O)(O)c1ccccc1.
What is the InChIKey of [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid?
The InChIKey is YZMSGQHCTNZWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6P2/c21-19(27(23,24)17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)28(25,26)18-12-5-2-6-13-18/h1-14H,(H,23,24)(H,25,26).
What are the key properties of [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid?
[3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid has a molecular weight of 414.29 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinic acid is sourced from PubChem (CID 178174312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).