2-chloroethane-1,1-disulfonic acid

C2H5ClO6S2 — CID 22662477

IUPAC2-chloroethane-1,1-disulfonic acid
SMILESO=S(=O)(O)C(CCl)S(=O)(=O)O
InChIInChI=1S/C2H5ClO6S2/c3-1-2(10(4,5)6)11(7,8)9/h2H,1H2,(H,4,5,6)(H,7,8,9)
InChIKeyBMWQTFJPPVXOQN-UHFFFAOYSA-N
MW224.64 g/mol
LogP-0.67
Rot. Bonds3

About 2-chloroethane-1,1-disulfonic acid

2-chloroethane-1,1-disulfonic acid (PubChem CID 22662477) has the molecular formula C2H5ClO6S2 and a molecular weight of 224.64 g/mol. Its IUPAC name is 2-chloroethane-1,1-disulfonic acid.

Molecular Properties

Compound Name2-chloroethane-1,1-disulfonic acid
PubChem CID22662477
Molecular FormulaC2H5ClO6S2
Molecular Weight224.64 g/mol
Exact Mass223.92
IUPAC Name2-chloroethane-1,1-disulfonic acid
SMILESO=S(=O)(O)C(CCl)S(=O)(=O)O
InChIInChI=1S/C2H5ClO6S2/c3-1-2(10(4,5)6)11(7,8)9/h2H,1H2,(H,4,5,6)(H,7,8,9)
InChIKeyBMWQTFJPPVXOQN-UHFFFAOYSA-N
XLogP-0.67
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 5-0.67
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-chloroethane-1,1-disulfonic acid?
The IUPAC name of 2-chloroethane-1,1-disulfonic acid (CID 22662477) is 2-chloroethane-1,1-disulfonic acid.
What is the SMILES notation for 2-chloroethane-1,1-disulfonic acid?
The canonical SMILES for 2-chloroethane-1,1-disulfonic acid is O=S(=O)(O)C(CCl)S(=O)(=O)O.
What is the InChIKey of 2-chloroethane-1,1-disulfonic acid?
The InChIKey is BMWQTFJPPVXOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClO6S2/c3-1-2(10(4,5)6)11(7,8)9/h2H,1H2,(H,4,5,6)(H,7,8,9).
What are the key properties of 2-chloroethane-1,1-disulfonic acid?
2-chloroethane-1,1-disulfonic acid has a molecular weight of 224.64 g/mol, XLogP of -0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethane-1,1-disulfonic acid is sourced from PubChem (CID 22662477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).