sodium 1-prop-2-enylperoxypropane-2-sulfonate

C6H11NaO5S — CID 59083861

IUPACsodium 1-prop-2-enylperoxypropane-2-sulfonate
SMILESC=CCOOCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.Na/c1-3-4-10-11-5-6(2)12(7,8)9;/h3,6H,1,4-5H2,2H3,(H,7,8,9);/q;+1/p-1
InChIKeyKKGYRUXDXXLORN-UHFFFAOYSA-M
MW218.21 g/mol
LogP-2.94
Rot. Bonds6

About sodium 1-prop-2-enylperoxypropane-2-sulfonate

sodium 1-prop-2-enylperoxypropane-2-sulfonate (PubChem CID 59083861) has the molecular formula C6H11NaO5S and a molecular weight of 218.21 g/mol. Its IUPAC name is sodium 1-prop-2-enylperoxypropane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-prop-2-enylperoxypropane-2-sulfonate
PubChem CID59083861
Molecular FormulaC6H11NaO5S
Molecular Weight218.21 g/mol
Exact Mass218.02
IUPAC Namesodium 1-prop-2-enylperoxypropane-2-sulfonate
SMILESC=CCOOCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H12O5S.Na/c1-3-4-10-11-5-6(2)12(7,8)9;/h3,6H,1,4-5H2,2H3,(H,7,8,9);/q;+1/p-1
InChIKeyKKGYRUXDXXLORN-UHFFFAOYSA-M
XLogP-2.94
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-propenesulfinate
CID 6366717
Allyl ethenesulfonate
CID 12134113
Prop-2-enyl prop-2-ene-1-sulfinate
CID 57291063
CID 87208400
CID 87208400
2-Propene-1-sulfonic acid, 2-propenyl ester
CID 12134110
Prop-2-enyl prop-1-ene-1-sulfinate
CID 91102362
Ethyl prop-2-ene-1-sulfonate
CID 261057
Ethyl prop-1-ene-1-sulfonate
CID 261058
ethyl (Z)-prop-1-ene-1-sulfonate
CID 5988447
ethyl (E)-prop-1-ene-1-sulfonate
CID 6378039
Prop-2-enoxy 2-hydroxypropane-1-sulfonate
CID 18329139
Prop-2-enyl ethanesulfonate
CID 18423373

Frequently Asked Questions

What is the IUPAC name of sodium 1-prop-2-enylperoxypropane-2-sulfonate?
The IUPAC name of sodium 1-prop-2-enylperoxypropane-2-sulfonate (CID 59083861) is sodium 1-prop-2-enylperoxypropane-2-sulfonate.
What is the SMILES notation for sodium 1-prop-2-enylperoxypropane-2-sulfonate?
The canonical SMILES for sodium 1-prop-2-enylperoxypropane-2-sulfonate is C=CCOOCC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-prop-2-enylperoxypropane-2-sulfonate?
The InChIKey is KKGYRUXDXXLORN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O5S.Na/c1-3-4-10-11-5-6(2)12(7,8)9;/h3,6H,1,4-5H2,2H3,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 1-prop-2-enylperoxypropane-2-sulfonate?
sodium 1-prop-2-enylperoxypropane-2-sulfonate has a molecular weight of 218.21 g/mol, XLogP of -2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-prop-2-enylperoxypropane-2-sulfonate is sourced from PubChem (CID 59083861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).