2,2,2-trichloroethane-1,1,1-triol

C2H3Cl3O3 — CID 22414067

IUPAC2,2,2-trichloroethane-1,1,1-triol
SMILESOC(O)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O3/c3-1(4,5)2(6,7)8/h6-8H
InChIKeyFTONBRBSQGZCAB-UHFFFAOYSA-N
MW181.40 g/mol
LogP-0.01
Rot. Bonds

About 2,2,2-trichloroethane-1,1,1-triol

2,2,2-trichloroethane-1,1,1-triol (PubChem CID 22414067) has the molecular formula C2H3Cl3O3 and a molecular weight of 181.40 g/mol. Its IUPAC name is 2,2,2-trichloroethane-1,1,1-triol.

Molecular Properties

Compound Name2,2,2-trichloroethane-1,1,1-triol
PubChem CID22414067
Molecular FormulaC2H3Cl3O3
Molecular Weight181.40 g/mol
Exact Mass179.91
IUPAC Name2,2,2-trichloroethane-1,1,1-triol
SMILESOC(O)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C2H3Cl3O3/c3-1(4,5)2(6,7)8/h6-8H
InChIKeyFTONBRBSQGZCAB-UHFFFAOYSA-N
XLogP-0.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.40
LogP ≤ 5-0.01
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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Related Compounds

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ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol
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1,1,1,2,2,2-hexachloroethane;tetrachloromethane
CID 87168985
3,3,3-trichloro-2,2-dihydroxypropanoic acid
CID 2723815
ethanol;1,1,1-trichloro-2-methylpropan-2-ol
CID 88520604
1,2,2,2-tetrachloro-1-methoxyethanol
CID 151039988
1,1,2,2-tetrachloroethanol
CID 18356623
1,1-dichloroethane-1,2-diol
CID 18924118
1,1,2-trichloropropane-1,2-diol
CID 87301844
1,1,2-trichloroethanol
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethane-1,1,1-triol?
The IUPAC name of 2,2,2-trichloroethane-1,1,1-triol (CID 22414067) is 2,2,2-trichloroethane-1,1,1-triol.
What is the SMILES notation for 2,2,2-trichloroethane-1,1,1-triol?
The canonical SMILES for 2,2,2-trichloroethane-1,1,1-triol is OC(O)(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethane-1,1,1-triol?
The InChIKey is FTONBRBSQGZCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O3/c3-1(4,5)2(6,7)8/h6-8H.
What are the key properties of 2,2,2-trichloroethane-1,1,1-triol?
2,2,2-trichloroethane-1,1,1-triol has a molecular weight of 181.40 g/mol, XLogP of -0.01, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethane-1,1,1-triol is sourced from PubChem (CID 22414067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).