(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid

C2H4Cl3O4P — CID 3013932

IUPAC(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid
SMILESO=P(O)(O)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H4Cl3O4P/c3-2(4,5)1(6)10(7,8)9/h1,6H,(H2,7,8,9)
InChIKeyXXVRAGNROZKHBX-UHFFFAOYSA-N
MW229.38 g/mol
LogP0.85
Rot. Bonds1

About (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid

(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid (PubChem CID 3013932) has the molecular formula C2H4Cl3O4P and a molecular weight of 229.38 g/mol. Its IUPAC name is (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid.

Molecular Properties

Compound Name(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid
PubChem CID3013932
Molecular FormulaC2H4Cl3O4P
Molecular Weight229.38 g/mol
Exact Mass227.89
IUPAC Name(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid
SMILESO=P(O)(O)C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H4Cl3O4P/c3-2(4,5)1(6)10(7,8)9/h1,6H,(H2,7,8,9)
InChIKeyXXVRAGNROZKHBX-UHFFFAOYSA-N
XLogP0.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.38
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid?
The IUPAC name of (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid (CID 3013932) is (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid.
What is the SMILES notation for (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid?
The canonical SMILES for (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid is O=P(O)(O)C(O)C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid?
The InChIKey is XXVRAGNROZKHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl3O4P/c3-2(4,5)1(6)10(7,8)9/h1,6H,(H2,7,8,9).
What are the key properties of (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid?
(2,2,2-trichloro-1-hydroxyethyl)phosphonic acid has a molecular weight of 229.38 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1-hydroxyethyl)phosphonic acid is sourced from PubChem (CID 3013932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).