3-prop-2-enoxypropane-1-sulfonoperoxoic acid

C6H12O5S — CID 18505963

IUPAC3-prop-2-enoxypropane-1-sulfonoperoxoic acid
SMILESC=CCOCCCS(=O)(=O)OO
InChIInChI=1S/C6H12O5S/c1-2-4-10-5-3-6-12(8,9)11-7/h2,7H,1,3-6H2
InChIKeyKLFIWCKNXNMMDK-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.40
Rot. Bonds7

About 3-prop-2-enoxypropane-1-sulfonoperoxoic acid

3-prop-2-enoxypropane-1-sulfonoperoxoic acid (PubChem CID 18505963) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 3-prop-2-enoxypropane-1-sulfonoperoxoic acid.

Molecular Properties

Compound Name3-prop-2-enoxypropane-1-sulfonoperoxoic acid
PubChem CID18505963
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name3-prop-2-enoxypropane-1-sulfonoperoxoic acid
SMILESC=CCOCCCS(=O)(=O)OO
InChIInChI=1S/C6H12O5S/c1-2-4-10-5-3-6-12(8,9)11-7/h2,7H,1,3-6H2
InChIKeyKLFIWCKNXNMMDK-UHFFFAOYSA-N
XLogP0.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxypropane-1-sulfonoperoxoic acid?
The IUPAC name of 3-prop-2-enoxypropane-1-sulfonoperoxoic acid (CID 18505963) is 3-prop-2-enoxypropane-1-sulfonoperoxoic acid.
What is the SMILES notation for 3-prop-2-enoxypropane-1-sulfonoperoxoic acid?
The canonical SMILES for 3-prop-2-enoxypropane-1-sulfonoperoxoic acid is C=CCOCCCS(=O)(=O)OO.
What is the InChIKey of 3-prop-2-enoxypropane-1-sulfonoperoxoic acid?
The InChIKey is KLFIWCKNXNMMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-2-4-10-5-3-6-12(8,9)11-7/h2,7H,1,3-6H2.
What are the key properties of 3-prop-2-enoxypropane-1-sulfonoperoxoic acid?
3-prop-2-enoxypropane-1-sulfonoperoxoic acid has a molecular weight of 196.22 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxypropane-1-sulfonoperoxoic acid is sourced from PubChem (CID 18505963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).