[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid

C8H9F3O5P2 — CID 21054158

IUPAC[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H9F3O5P2/c9-8(10,11)6-1-3-7(4-2-6)17(12,13)5-18(14,15)16/h1-4H,5H2,(H,12,13)(H2,14,15,16)
InChIKeySSJSZYAULXBJIL-UHFFFAOYSA-N
MW304.10 g/mol
LogP1.74
Rot. Bonds3

About [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid

[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid (PubChem CID 21054158) has the molecular formula C8H9F3O5P2 and a molecular weight of 304.10 g/mol. Its IUPAC name is [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid
PubChem CID21054158
Molecular FormulaC8H9F3O5P2
Molecular Weight304.10 g/mol
Exact Mass303.99
IUPAC Name[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H9F3O5P2/c9-8(10,11)6-1-3-7(4-2-6)17(12,13)5-18(14,15)16/h1-4H,5H2,(H,12,13)(H2,14,15,16)
InChIKeySSJSZYAULXBJIL-UHFFFAOYSA-N
XLogP1.74
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid?
The IUPAC name of [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid (CID 21054158) is [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid.
What is the SMILES notation for [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid?
The canonical SMILES for [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid?
The InChIKey is SSJSZYAULXBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O5P2/c9-8(10,11)6-1-3-7(4-2-6)17(12,13)5-18(14,15)16/h1-4H,5H2,(H,12,13)(H2,14,15,16).
What are the key properties of [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid?
[hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid has a molecular weight of 304.10 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[4-(trifluoromethyl)phenyl]phosphoryl]methylphosphonic acid is sourced from PubChem (CID 21054158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).