2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid

C12H16O9P2 — CID 88765115

IUPAC2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
SMILESO=C(O)CC(CCP(=O)(O)c1ccccc1)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H16O9P2/c13-10(14)8-12(11(15)16,23(19,20)21)6-7-22(17,18)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)(H,17,18)(H2,19,20,21)
InChIKeyWGSGCSLCWQVKIH-UHFFFAOYSA-N
MW366.20 g/mol
LogP0.45
Rot. Bonds8

About 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid

2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid (PubChem CID 88765115) has the molecular formula C12H16O9P2 and a molecular weight of 366.20 g/mol. Its IUPAC name is 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
PubChem CID88765115
Molecular FormulaC12H16O9P2
Molecular Weight366.20 g/mol
Exact Mass366.03
IUPAC Name2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
SMILESO=C(O)CC(CCP(=O)(O)c1ccccc1)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C12H16O9P2/c13-10(14)8-12(11(15)16,23(19,20)21)6-7-22(17,18)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)(H,17,18)(H2,19,20,21)
InChIKeyWGSGCSLCWQVKIH-UHFFFAOYSA-N
XLogP0.45
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765234
3-[hydroxy(phenyl)phosphoryl]propanoic acid;praseodymium
CID 175321703
ethane;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 90760124
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 174529163
2-benzyl-2-phosphonopentanedioic acid
CID 20523588
(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
CID 57110164
phenylphosphonic acid;terbium
CID 175289814
phenylphosphonic acid;phosphane
CID 157219344
CID 66766975
CID 66766975
diphenylphosphinic acid chloride
CID 53401992

Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
The IUPAC name of 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid (CID 88765115) is 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid.
What is the SMILES notation for 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
The canonical SMILES for 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid is O=C(O)CC(CCP(=O)(O)c1ccccc1)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
The InChIKey is WGSGCSLCWQVKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O9P2/c13-10(14)8-12(11(15)16,23(19,20)21)6-7-22(17,18)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)(H,17,18)(H2,19,20,21).
What are the key properties of 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid?
2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid has a molecular weight of 366.20 g/mol, XLogP of 0.45, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid is sourced from PubChem (CID 88765115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).