1,1,2-trichloroethane-1,2-disulfonic acid

C2H3Cl3O6S2 — CID 162740223

IUPAC1,1,2-trichloroethane-1,2-disulfonic acid
SMILESO=S(=O)(O)C(Cl)C(Cl)(Cl)S(=O)(=O)O
InChIInChI=1S/C2H3Cl3O6S2/c3-1(12(6,7)8)2(4,5)13(9,10)11/h1H,(H,6,7,8)(H,9,10,11)
InChIKeyQKPFVBGTQISFTF-UHFFFAOYSA-N
MW293.53 g/mol
LogP0.46
Rot. Bonds3

About 1,1,2-trichloroethane-1,2-disulfonic acid

1,1,2-trichloroethane-1,2-disulfonic acid (PubChem CID 162740223) has the molecular formula C2H3Cl3O6S2 and a molecular weight of 293.53 g/mol. Its IUPAC name is 1,1,2-trichloroethane-1,2-disulfonic acid.

Molecular Properties

Compound Name1,1,2-trichloroethane-1,2-disulfonic acid
PubChem CID162740223
Molecular FormulaC2H3Cl3O6S2
Molecular Weight293.53 g/mol
Exact Mass291.84
IUPAC Name1,1,2-trichloroethane-1,2-disulfonic acid
SMILESO=S(=O)(O)C(Cl)C(Cl)(Cl)S(=O)(=O)O
InChIInChI=1S/C2H3Cl3O6S2/c3-1(12(6,7)8)2(4,5)13(9,10)11/h1H,(H,6,7,8)(H,9,10,11)
InChIKeyQKPFVBGTQISFTF-UHFFFAOYSA-N
XLogP0.46
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.53
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethane-1,2-disulfonic acid?
The IUPAC name of 1,1,2-trichloroethane-1,2-disulfonic acid (CID 162740223) is 1,1,2-trichloroethane-1,2-disulfonic acid.
What is the SMILES notation for 1,1,2-trichloroethane-1,2-disulfonic acid?
The canonical SMILES for 1,1,2-trichloroethane-1,2-disulfonic acid is O=S(=O)(O)C(Cl)C(Cl)(Cl)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trichloroethane-1,2-disulfonic acid?
The InChIKey is QKPFVBGTQISFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl3O6S2/c3-1(12(6,7)8)2(4,5)13(9,10)11/h1H,(H,6,7,8)(H,9,10,11).
What are the key properties of 1,1,2-trichloroethane-1,2-disulfonic acid?
1,1,2-trichloroethane-1,2-disulfonic acid has a molecular weight of 293.53 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trichloroethane-1,2-disulfonic acid is sourced from PubChem (CID 162740223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).