dioxetane;propane-1-sulfonic acid

C5H12O5S — CID 87756026

IUPACdioxetane;propane-1-sulfonic acid
SMILESC1COO1.CCCS(=O)(=O)O
InChIInChI=1S/C3H8O3S.C2H4O2/c1-2-3-7(4,5)6;1-2-4-3-1/h2-3H2,1H3,(H,4,5,6);1-2H2
InChIKeyGSQUTRCRBCGVGP-UHFFFAOYSA-N
MW184.21 g/mol
LogP0.23
Rot. Bonds2

About dioxetane;propane-1-sulfonic acid

dioxetane;propane-1-sulfonic acid (PubChem CID 87756026) has the molecular formula C5H12O5S and a molecular weight of 184.21 g/mol. Its IUPAC name is dioxetane;propane-1-sulfonic acid.

Molecular Properties

Compound Namedioxetane;propane-1-sulfonic acid
PubChem CID87756026
Molecular FormulaC5H12O5S
Molecular Weight184.21 g/mol
Exact Mass184.04
IUPAC Namedioxetane;propane-1-sulfonic acid
SMILESC1COO1.CCCS(=O)(=O)O
InChIInChI=1S/C3H8O3S.C2H4O2/c1-2-3-7(4,5)6;1-2-4-3-1/h2-3H2,1H3,(H,4,5,6);1-2H2
InChIKeyGSQUTRCRBCGVGP-UHFFFAOYSA-N
XLogP0.23
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.21
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methanesulfonic acid;propane-1-sulfonic acid
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hydrazine;propane-1-sulfonic acid
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N-ethylethanamine;propane-1-sulfonic acid
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2-(hydroxymethyl)-2-methylpropane-1,3-diol;tris(propane-1-sulfonic acid)
CID 160705274
azane;1,4-dioxane-2,6-dione;propane-1-sulfonic acid
CID 175400265
CID 172750944
CID 172750944
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Frequently Asked Questions

What is the IUPAC name of dioxetane;propane-1-sulfonic acid?
The IUPAC name of dioxetane;propane-1-sulfonic acid (CID 87756026) is dioxetane;propane-1-sulfonic acid.
What is the SMILES notation for dioxetane;propane-1-sulfonic acid?
The canonical SMILES for dioxetane;propane-1-sulfonic acid is C1COO1.CCCS(=O)(=O)O.
What is the InChIKey of dioxetane;propane-1-sulfonic acid?
The InChIKey is GSQUTRCRBCGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S.C2H4O2/c1-2-3-7(4,5)6;1-2-4-3-1/h2-3H2,1H3,(H,4,5,6);1-2H2.
What are the key properties of dioxetane;propane-1-sulfonic acid?
dioxetane;propane-1-sulfonic acid has a molecular weight of 184.21 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxetane;propane-1-sulfonic acid is sourced from PubChem (CID 87756026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).