hypochlorous acid;2,2,2-trichloroethane-1,1-diol

C2H4Cl4O3 — CID 159607675

IUPAChypochlorous acid;2,2,2-trichloroethane-1,1-diol
SMILESOC(O)C(Cl)(Cl)Cl.OCl
InChIInChI=1S/C2H3Cl3O2.ClHO/c3-2(4,5)1(6)7;1-2/h1,6-7H;2H
InChIKeyMMHCQKNDKBELOV-UHFFFAOYSA-N
MW217.86 g/mol
LogP0.80
Rot. Bonds

About hypochlorous acid;2,2,2-trichloroethane-1,1-diol

hypochlorous acid;2,2,2-trichloroethane-1,1-diol (PubChem CID 159607675) has the molecular formula C2H4Cl4O3 and a molecular weight of 217.86 g/mol. Its IUPAC name is hypochlorous acid;2,2,2-trichloroethane-1,1-diol.

Molecular Properties

Compound Namehypochlorous acid;2,2,2-trichloroethane-1,1-diol
PubChem CID159607675
Molecular FormulaC2H4Cl4O3
Molecular Weight217.86 g/mol
Exact Mass215.89
IUPAC Namehypochlorous acid;2,2,2-trichloroethane-1,1-diol
SMILESOC(O)C(Cl)(Cl)Cl.OCl
InChIInChI=1S/C2H3Cl3O2.ClHO/c3-2(4,5)1(6)7;1-2/h1,6-7H;2H
InChIKeyMMHCQKNDKBELOV-UHFFFAOYSA-N
XLogP0.80
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.86
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hypochlorous acid;2,2,2-trichloroethane-1,1-diol?
The IUPAC name of hypochlorous acid;2,2,2-trichloroethane-1,1-diol (CID 159607675) is hypochlorous acid;2,2,2-trichloroethane-1,1-diol.
What is the SMILES notation for hypochlorous acid;2,2,2-trichloroethane-1,1-diol?
The canonical SMILES for hypochlorous acid;2,2,2-trichloroethane-1,1-diol is OC(O)C(Cl)(Cl)Cl.OCl.
What is the InChIKey of hypochlorous acid;2,2,2-trichloroethane-1,1-diol?
The InChIKey is MMHCQKNDKBELOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O2.ClHO/c3-2(4,5)1(6)7;1-2/h1,6-7H;2H.
What are the key properties of hypochlorous acid;2,2,2-trichloroethane-1,1-diol?
hypochlorous acid;2,2,2-trichloroethane-1,1-diol has a molecular weight of 217.86 g/mol, XLogP of 0.80, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hypochlorous acid;2,2,2-trichloroethane-1,1-diol is sourced from PubChem (CID 159607675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).