1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium

C2H6ClO4Ti — CID 87647573

IUPAC1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium
SMILESO=[Ti]O.OOCCCl
InChIInChI=1S/C2H5ClO2.H2O.O.Ti/c3-1-2-5-4;;;/h4H,1-2H2;1H2;;/q;;;+1/p-1
InChIKeyLWOFEDJUQMFXDV-UHFFFAOYSA-M
MW177.39 g/mol
LogP0.04
Rot. Bonds2

About 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium

1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium (PubChem CID 87647573) has the molecular formula C2H6ClO4Ti and a molecular weight of 177.39 g/mol. Its IUPAC name is 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium.

Molecular Properties

Compound Name1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium
PubChem CID87647573
Molecular FormulaC2H6ClO4Ti
Molecular Weight177.39 g/mol
Exact Mass176.94
IUPAC Name1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium
SMILESO=[Ti]O.OOCCCl
InChIInChI=1S/C2H5ClO2.H2O.O.Ti/c3-1-2-5-4;;;/h4H,1-2H2;1H2;;/q;;;+1/p-1
InChIKeyLWOFEDJUQMFXDV-UHFFFAOYSA-M
XLogP0.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.39
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium?
The IUPAC name of 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium (CID 87647573) is 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium.
What is the SMILES notation for 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium?
The canonical SMILES for 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium is O=[Ti]O.OOCCCl.
What is the InChIKey of 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium?
The InChIKey is LWOFEDJUQMFXDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C2H5ClO2.H2O.O.Ti/c3-1-2-5-4;;;/h4H,1-2H2;1H2;;/q;;;+1/p-1.
What are the key properties of 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium?
1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium has a molecular weight of 177.39 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-hydroperoxyethane;hydroxy(oxo)titanium is sourced from PubChem (CID 87647573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).