bis(2,2-dichloroacetic acid);dihydrochloride

C4H6Cl6O4 — CID 173211247

IUPACbis(2,2-dichloroacetic acid);dihydrochloride
SMILESCl.Cl.O=C(O)C(Cl)Cl.O=C(O)C(Cl)Cl
InChIInChI=1S/2C2H2Cl2O2.2ClH/c2*3-1(4)2(5)6;;/h2*1H,(H,5,6);2*1H
InChIKeyBCYQTYOSJXTOJC-UHFFFAOYSA-N
MW330.81 g/mol
LogP2.59
Rot. Bonds2

About bis(2,2-dichloroacetic acid);dihydrochloride

bis(2,2-dichloroacetic acid);dihydrochloride (PubChem CID 173211247) has the molecular formula C4H6Cl6O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is bis(2,2-dichloroacetic acid);dihydrochloride.

Molecular Properties

Compound Namebis(2,2-dichloroacetic acid);dihydrochloride
PubChem CID173211247
Molecular FormulaC4H6Cl6O4
Molecular Weight330.81 g/mol
Exact Mass327.84
IUPAC Namebis(2,2-dichloroacetic acid);dihydrochloride
SMILESCl.Cl.O=C(O)C(Cl)Cl.O=C(O)C(Cl)Cl
InChIInChI=1S/2C2H2Cl2O2.2ClH/c2*3-1(4)2(5)6;;/h2*1H,(H,5,6);2*1H
InChIKeyBCYQTYOSJXTOJC-UHFFFAOYSA-N
XLogP2.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloroacetic acid;fluorophosphonic acid
CID 88775325
2-chloro-2-iodoacetic acid
CID 23426777
2,2-dichloroacetic acid;2-(2-hydroxyethoxy)ethanol
CID 87519110
2-amino-2-(hydroxymethyl)propane-1,3-diol;2,2-dichloroacetic acid
CID 134540684
alumane;2-chloropropanoic acid
CID 173230355
azane;2,2-dichloroacetic acid;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 175077648
2,2-dichloroacetic acid;ethenyl acetate
CID 159202527
potassium;carbonic acid;chloroform;hydride
CID 173067298
1,1-dichloropropan-2-one
CID 10567
2,3-dichlorobutanoic acid
CID 534513
cesium;potassium;2-chloro-2-fluoroacetic acid;hydride
CID 175155276
dichlorocadmium;2-hydroxypropanoic acid
CID 175553324

Frequently Asked Questions

What is the IUPAC name of bis(2,2-dichloroacetic acid);dihydrochloride?
The IUPAC name of bis(2,2-dichloroacetic acid);dihydrochloride (CID 173211247) is bis(2,2-dichloroacetic acid);dihydrochloride.
What is the SMILES notation for bis(2,2-dichloroacetic acid);dihydrochloride?
The canonical SMILES for bis(2,2-dichloroacetic acid);dihydrochloride is Cl.Cl.O=C(O)C(Cl)Cl.O=C(O)C(Cl)Cl.
What is the InChIKey of bis(2,2-dichloroacetic acid);dihydrochloride?
The InChIKey is BCYQTYOSJXTOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H2Cl2O2.2ClH/c2*3-1(4)2(5)6;;/h2*1H,(H,5,6);2*1H.
What are the key properties of bis(2,2-dichloroacetic acid);dihydrochloride?
bis(2,2-dichloroacetic acid);dihydrochloride has a molecular weight of 330.81 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-dichloroacetic acid);dihydrochloride is sourced from PubChem (CID 173211247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).