1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium

C4H6Cl2O3P+ — CID 88832311

IUPAC1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium
SMILESCCC(O[P+](=O)O)=C(Cl)Cl
InChIInChI=1S/C4H5Cl2O3P/c1-2-3(4(5)6)9-10(7)8/h2H2,1H3/p+1
InChIKeyQEADTXXGWGWMNV-UHFFFAOYSA-O
MW203.97 g/mol
LogP2.71
Rot. Bonds3

About 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium

1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium (PubChem CID 88832311) has the molecular formula C4H6Cl2O3P+ and a molecular weight of 203.97 g/mol. Its IUPAC name is 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium
PubChem CID88832311
Molecular FormulaC4H6Cl2O3P+
Molecular Weight203.97 g/mol
Exact Mass202.94
IUPAC Name1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium
SMILESCCC(O[P+](=O)O)=C(Cl)Cl
InChIInChI=1S/C4H5Cl2O3P/c1-2-3(4(5)6)9-10(7)8/h2H2,1H3/p+1
InChIKeyQEADTXXGWGWMNV-UHFFFAOYSA-O
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.97
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium?
The IUPAC name of 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium (CID 88832311) is 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium.
What is the SMILES notation for 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium?
The canonical SMILES for 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium is CCC(O[P+](=O)O)=C(Cl)Cl.
What is the InChIKey of 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium?
The InChIKey is QEADTXXGWGWMNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H5Cl2O3P/c1-2-3(4(5)6)9-10(7)8/h2H2,1H3/p+1.
What are the key properties of 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium?
1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium has a molecular weight of 203.97 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichlorobut-1-en-2-yloxy-hydroxy-oxophosphanium is sourced from PubChem (CID 88832311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).