calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride

C6H12CaO5S — CID 175529963

IUPACcalcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride
SMILESC=C(C)C(=O)OOS(=O)(=O)CC.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H10O5S.Ca.2H/c1-4-12(8,9)11-10-6(7)5(2)3;;;/h2,4H2,1,3H3;;;/q;+2;2*-1
InChIKeyQRLOOCKQEBABNZ-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.23
Rot. Bonds4

About calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride

calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride (PubChem CID 175529963) has the molecular formula C6H12CaO5S and a molecular weight of 236.30 g/mol. Its IUPAC name is calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride.

Molecular Properties

Compound Namecalcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride
PubChem CID175529963
Molecular FormulaC6H12CaO5S
Molecular Weight236.30 g/mol
Exact Mass236.00
IUPAC Namecalcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride
SMILESC=C(C)C(=O)OOS(=O)(=O)CC.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H10O5S.Ca.2H/c1-4-12(8,9)11-10-6(7)5(2)3;;;/h2,4H2,1,3H3;;;/q;+2;2*-1
InChIKeyQRLOOCKQEBABNZ-UHFFFAOYSA-N
XLogP0.23
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethylcarbamoyl 2-methylprop-2-eneperoxoate
CID 87088549
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
ethyl 2-methylprop-2-enoate
CID 130475774
naphthalen-1-ylsulfonyl 2-methylprop-2-eneperoxoate
CID 140561168
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
ethyl 2-methylprop-2-enoate;methane
CID 159235789
ethyl-dimethyl-(2-methylprop-2-enoylperoxymethyl)azanium
CID 159160579

Frequently Asked Questions

What is the IUPAC name of calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride?
The IUPAC name of calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride (CID 175529963) is calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride.
What is the SMILES notation for calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride?
The canonical SMILES for calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride is C=C(C)C(=O)OOS(=O)(=O)CC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride?
The InChIKey is QRLOOCKQEBABNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S.Ca.2H/c1-4-12(8,9)11-10-6(7)5(2)3;;;/h2,4H2,1,3H3;;;/q;+2;2*-1.
What are the key properties of calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride?
calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride has a molecular weight of 236.30 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride is sourced from PubChem (CID 175529963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).