1-chloroethane-1,1-disulfonic acid

C2H5ClO6S2 — CID 154218709

IUPAC1-chloroethane-1,1-disulfonic acid
SMILESCC(Cl)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C2H5ClO6S2/c1-2(3,10(4,5)6)11(7,8)9/h1H3,(H,4,5,6)(H,7,8,9)
InChIKeyJANCGVAQQJHXTC-UHFFFAOYSA-N
MW224.64 g/mol
LogP-0.33
Rot. Bonds2

About 1-chloroethane-1,1-disulfonic acid

1-chloroethane-1,1-disulfonic acid (PubChem CID 154218709) has the molecular formula C2H5ClO6S2 and a molecular weight of 224.64 g/mol. Its IUPAC name is 1-chloroethane-1,1-disulfonic acid.

Molecular Properties

Compound Name1-chloroethane-1,1-disulfonic acid
PubChem CID154218709
Molecular FormulaC2H5ClO6S2
Molecular Weight224.64 g/mol
Exact Mass223.92
IUPAC Name1-chloroethane-1,1-disulfonic acid
SMILESCC(Cl)(S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C2H5ClO6S2/c1-2(3,10(4,5)6)11(7,8)9/h1H3,(H,4,5,6)(H,7,8,9)
InChIKeyJANCGVAQQJHXTC-UHFFFAOYSA-N
XLogP-0.33
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 5-0.33
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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Related Compounds

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1,1-dichloro-2,2-difluoro-2-hydroxyethanesulfonic acid
CID 162539021
tert-butylazanium;hydrogen sulfate
CID 24996679
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
methanesulfonyl chloride;trifluoromethanesulfonic acid
CID 174263970
chloro(trimethyl)silane;bis(trifluoromethanesulfonic acid)
CID 162109712
1-(amino-hydroxy-oxo-λ6-sulfanylidene)-2-chloropropan-2-ol
CID 57132097
1,1,2,3,3,4,4,4-octafluoro-2-methylbutane-1-sulfonic acid
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methanethiol;trifluoromethanesulfonic acid
CID 171923949

Frequently Asked Questions

What is the IUPAC name of 1-chloroethane-1,1-disulfonic acid?
The IUPAC name of 1-chloroethane-1,1-disulfonic acid (CID 154218709) is 1-chloroethane-1,1-disulfonic acid.
What is the SMILES notation for 1-chloroethane-1,1-disulfonic acid?
The canonical SMILES for 1-chloroethane-1,1-disulfonic acid is CC(Cl)(S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 1-chloroethane-1,1-disulfonic acid?
The InChIKey is JANCGVAQQJHXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5ClO6S2/c1-2(3,10(4,5)6)11(7,8)9/h1H3,(H,4,5,6)(H,7,8,9).
What are the key properties of 1-chloroethane-1,1-disulfonic acid?
1-chloroethane-1,1-disulfonic acid has a molecular weight of 224.64 g/mol, XLogP of -0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethane-1,1-disulfonic acid is sourced from PubChem (CID 154218709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).