[2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid

C14H16O8P2 — CID 175180083

IUPAC[2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid
SMILESO=P(O)(OOC(CO)OP(=O)(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H16O8P2/c15-11-14(21-23(16,17)12-7-3-1-4-8-12)20-22-24(18,19)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,16,17)(H,18,19)
InChIKeyAXRQAEXFVCZLLY-UHFFFAOYSA-N
MW374.22 g/mol
LogP1.29
Rot. Bonds8

About [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid

[2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid (PubChem CID 175180083) has the molecular formula C14H16O8P2 and a molecular weight of 374.22 g/mol. Its IUPAC name is [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid.

Molecular Properties

Compound Name[2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid
PubChem CID175180083
Molecular FormulaC14H16O8P2
Molecular Weight374.22 g/mol
Exact Mass374.03
IUPAC Name[2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid
SMILESO=P(O)(OOC(CO)OP(=O)(O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H16O8P2/c15-11-14(21-23(16,17)12-7-3-1-4-8-12)20-22-24(18,19)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,16,17)(H,18,19)
InChIKeyAXRQAEXFVCZLLY-UHFFFAOYSA-N
XLogP1.29
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethoxy(phenyl)phosphinic acid
CID 23257414
2,2-dimethylpropoxy(phenyl)phosphinic acid
CID 54533084
phenyl(2,2,2-trifluoroethoxy)phosphinic acid
CID 118440971
but-3-ynoxy(phenyl)phosphinic acid
CID 88830829
(2-methylphenyl)peroxy-phenylphosphinic acid
CID 140626535
phenyl(trichloromethoxy)phosphinic acid
CID 88763731
phenyl-(2,2,3,3-tetrafluoro-1-phenylbutoxy)phosphinic acid
CID 58071529
[(2S)-2-aminopropanoyl]oxy-phenylphosphinic acid
CID 174823830
2-hexyldodecoxy(phenyl)phosphinic acid
CID 10223298
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
ethoxycarbonyloxy(phenyl)phosphinic acid
CID 141287038
[butan-2-yl(butan-2-yloxy)phosphoryl]benzene
CID 141334363

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid?
The IUPAC name of [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid (CID 175180083) is [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid.
What is the SMILES notation for [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid?
The canonical SMILES for [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid is O=P(O)(OOC(CO)OP(=O)(O)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid?
The InChIKey is AXRQAEXFVCZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8P2/c15-11-14(21-23(16,17)12-7-3-1-4-8-12)20-22-24(18,19)13-9-5-2-6-10-13/h1-10,14-15H,11H2,(H,16,17)(H,18,19).
What are the key properties of [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid?
[2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid has a molecular weight of 374.22 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-[hydroxy(phenyl)phosphoryl]oxyethyl]peroxy-phenylphosphinic acid is sourced from PubChem (CID 175180083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).