2,2-dichloroethane-1,1-disulfonic acid

C2H4Cl2O6S2 — CID 19382061

IUPAC2,2-dichloroethane-1,1-disulfonic acid
SMILESO=S(=O)(O)C(C(Cl)Cl)S(=O)(=O)O
InChIInChI=1S/C2H4Cl2O6S2/c3-1(4)2(11(5,6)7)12(8,9)10/h1-2H,(H,5,6,7)(H,8,9,10)
InChIKeyBBLRQLQPCNZZDA-UHFFFAOYSA-N
MW259.09 g/mol
LogP-0.11
Rot. Bonds3

About 2,2-dichloroethane-1,1-disulfonic acid

2,2-dichloroethane-1,1-disulfonic acid (PubChem CID 19382061) has the molecular formula C2H4Cl2O6S2 and a molecular weight of 259.09 g/mol. Its IUPAC name is 2,2-dichloroethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2,2-dichloroethane-1,1-disulfonic acid
PubChem CID19382061
Molecular FormulaC2H4Cl2O6S2
Molecular Weight259.09 g/mol
Exact Mass257.88
IUPAC Name2,2-dichloroethane-1,1-disulfonic acid
SMILESO=S(=O)(O)C(C(Cl)Cl)S(=O)(=O)O
InChIInChI=1S/C2H4Cl2O6S2/c3-1(4)2(11(5,6)7)12(8,9)10/h1-2H,(H,5,6,7)(H,8,9,10)
InChIKeyBBLRQLQPCNZZDA-UHFFFAOYSA-N
XLogP-0.11
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 5-0.11
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 2,2-dichloroethane-1,1-disulfonic acid?
The IUPAC name of 2,2-dichloroethane-1,1-disulfonic acid (CID 19382061) is 2,2-dichloroethane-1,1-disulfonic acid.
What is the SMILES notation for 2,2-dichloroethane-1,1-disulfonic acid?
The canonical SMILES for 2,2-dichloroethane-1,1-disulfonic acid is O=S(=O)(O)C(C(Cl)Cl)S(=O)(=O)O.
What is the InChIKey of 2,2-dichloroethane-1,1-disulfonic acid?
The InChIKey is BBLRQLQPCNZZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4Cl2O6S2/c3-1(4)2(11(5,6)7)12(8,9)10/h1-2H,(H,5,6,7)(H,8,9,10).
What are the key properties of 2,2-dichloroethane-1,1-disulfonic acid?
2,2-dichloroethane-1,1-disulfonic acid has a molecular weight of 259.09 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloroethane-1,1-disulfonic acid is sourced from PubChem (CID 19382061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).