calcium;hydride;prop-2-enylperoxy ethenesulfonate

C5H10CaO5S — CID 174518124

IUPACcalcium;hydride;prop-2-enylperoxy ethenesulfonate
SMILESC=CCOOOS(=O)(=O)C=C.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H8O5S.Ca.2H/c1-3-5-8-9-10-11(6,7)4-2;;;/h3-4H,1-2,5H2;;;/q;+2;2*-1
InChIKeySXNCCQYKUSIDQE-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.37
Rot. Bonds6

About calcium;hydride;prop-2-enylperoxy ethenesulfonate

calcium;hydride;prop-2-enylperoxy ethenesulfonate (PubChem CID 174518124) has the molecular formula C5H10CaO5S and a molecular weight of 222.27 g/mol. Its IUPAC name is calcium;hydride;prop-2-enylperoxy ethenesulfonate.

Molecular Properties

Compound Namecalcium;hydride;prop-2-enylperoxy ethenesulfonate
PubChem CID174518124
Molecular FormulaC5H10CaO5S
Molecular Weight222.27 g/mol
Exact Mass221.99
IUPAC Namecalcium;hydride;prop-2-enylperoxy ethenesulfonate
SMILESC=CCOOOS(=O)(=O)C=C.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H8O5S.Ca.2H/c1-3-5-8-9-10-11(6,7)4-2;;;/h3-4H,1-2,5H2;;;/q;+2;2*-1
InChIKeySXNCCQYKUSIDQE-UHFFFAOYSA-N
XLogP0.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.37
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'}

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Frequently Asked Questions

What is the IUPAC name of calcium;hydride;prop-2-enylperoxy ethenesulfonate?
The IUPAC name of calcium;hydride;prop-2-enylperoxy ethenesulfonate (CID 174518124) is calcium;hydride;prop-2-enylperoxy ethenesulfonate.
What is the SMILES notation for calcium;hydride;prop-2-enylperoxy ethenesulfonate?
The canonical SMILES for calcium;hydride;prop-2-enylperoxy ethenesulfonate is C=CCOOOS(=O)(=O)C=C.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;prop-2-enylperoxy ethenesulfonate?
The InChIKey is SXNCCQYKUSIDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S.Ca.2H/c1-3-5-8-9-10-11(6,7)4-2;;;/h3-4H,1-2,5H2;;;/q;+2;2*-1.
What are the key properties of calcium;hydride;prop-2-enylperoxy ethenesulfonate?
calcium;hydride;prop-2-enylperoxy ethenesulfonate has a molecular weight of 222.27 g/mol, XLogP of 0.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;prop-2-enylperoxy ethenesulfonate is sourced from PubChem (CID 174518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).