1-sulfonylpropane-1-sulfonic acid

C3H6O5S2 — CID 141285316

IUPAC1-sulfonylpropane-1-sulfonic acid
SMILESCCC(=S(=O)=O)S(=O)(=O)O
InChIInChI=1S/C3H6O5S2/c1-2-3(9(4)5)10(6,7)8/h2H2,1H3,(H,6,7,8)
InChIKeySOUUMKKAQGSMLG-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.71
Rot. Bonds1

About 1-sulfonylpropane-1-sulfonic acid

1-sulfonylpropane-1-sulfonic acid (PubChem CID 141285316) has the molecular formula C3H6O5S2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name1-sulfonylpropane-1-sulfonic acid
PubChem CID141285316
Molecular FormulaC3H6O5S2
Molecular Weight186.21 g/mol
Exact Mass185.97
IUPAC Name1-sulfonylpropane-1-sulfonic acid
SMILESCCC(=S(=O)=O)S(=O)(=O)O
InChIInChI=1S/C3H6O5S2/c1-2-3(9(4)5)10(6,7)8/h2H2,1H3,(H,6,7,8)
InChIKeySOUUMKKAQGSMLG-UHFFFAOYSA-N
XLogP-0.71
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-sulfonylpropane-1-sulfonic acid?
The IUPAC name of 1-sulfonylpropane-1-sulfonic acid (CID 141285316) is 1-sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 1-sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 1-sulfonylpropane-1-sulfonic acid is CCC(=S(=O)=O)S(=O)(=O)O.
What is the InChIKey of 1-sulfonylpropane-1-sulfonic acid?
The InChIKey is SOUUMKKAQGSMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O5S2/c1-2-3(9(4)5)10(6,7)8/h2H2,1H3,(H,6,7,8).
What are the key properties of 1-sulfonylpropane-1-sulfonic acid?
1-sulfonylpropane-1-sulfonic acid has a molecular weight of 186.21 g/mol, XLogP of -0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 141285316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).