bis(2-chloroacetic acid);ethane-1,2-diol

C6H12Cl2O6 — CID 71439919

IUPACbis(2-chloroacetic acid);ethane-1,2-diol
SMILESO=C(O)CCl.O=C(O)CCl.OCCO
InChIInChI=1S/2C2H3ClO2.C2H6O2/c2*3-1-2(4)5;3-1-2-4/h2*1H2,(H,4,5);3-4H,1-2H2
InChIKeyRXTJQEJULUAXDF-UHFFFAOYSA-N
MW251.06 g/mol
LogP-0.41
Rot. Bonds3

About bis(2-chloroacetic acid);ethane-1,2-diol

bis(2-chloroacetic acid);ethane-1,2-diol (PubChem CID 71439919) has the molecular formula C6H12Cl2O6 and a molecular weight of 251.06 g/mol. Its IUPAC name is bis(2-chloroacetic acid);ethane-1,2-diol.

Molecular Properties

Compound Namebis(2-chloroacetic acid);ethane-1,2-diol
PubChem CID71439919
Molecular FormulaC6H12Cl2O6
Molecular Weight251.06 g/mol
Exact Mass250.00
IUPAC Namebis(2-chloroacetic acid);ethane-1,2-diol
SMILESO=C(O)CCl.O=C(O)CCl.OCCO
InChIInChI=1S/2C2H3ClO2.C2H6O2/c2*3-1-2(4)5;3-1-2-4/h2*1H2,(H,4,5);3-4H,1-2H2
InChIKeyRXTJQEJULUAXDF-UHFFFAOYSA-N
XLogP-0.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.06
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloroacetic acid;silver
CID 87585147
nonaheptacontasodium;nonakis(2-chloroacetic acid)
CID 173182170
2-chloroacetic acid;hexane-1,6-diol
CID 175199325
tris(2-aminoethanol);2-chloroacetic acid
CID 22995154
acetic acid;2-chloroacetic acid
CID 87108271
2-chloroacetic acid;2-sulfanylacetic acid
CID 141375176
2-chloroacetic acid;N,N-dimethylmethanamine
CID 87770829
2-chloroacetic acid;prop-2-en-1-ol
CID 87152736
ethane-1,2-diol;2-hydroxyacetic acid;stibane
CID 174707857
sodium;2-chloroacetic acid;trimethylsilanide
CID 159860782
dichloromethane;3-hydroxypropanoic acid
CID 87483179
2-aminoacetic acid;azane;2-chloroacetic acid
CID 174899372

Frequently Asked Questions

What is the IUPAC name of bis(2-chloroacetic acid);ethane-1,2-diol?
The IUPAC name of bis(2-chloroacetic acid);ethane-1,2-diol (CID 71439919) is bis(2-chloroacetic acid);ethane-1,2-diol.
What is the SMILES notation for bis(2-chloroacetic acid);ethane-1,2-diol?
The canonical SMILES for bis(2-chloroacetic acid);ethane-1,2-diol is O=C(O)CCl.O=C(O)CCl.OCCO.
What is the InChIKey of bis(2-chloroacetic acid);ethane-1,2-diol?
The InChIKey is RXTJQEJULUAXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C2H3ClO2.C2H6O2/c2*3-1-2(4)5;3-1-2-4/h2*1H2,(H,4,5);3-4H,1-2H2.
What are the key properties of bis(2-chloroacetic acid);ethane-1,2-diol?
bis(2-chloroacetic acid);ethane-1,2-diol has a molecular weight of 251.06 g/mol, XLogP of -0.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroacetic acid);ethane-1,2-diol is sourced from PubChem (CID 71439919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).