calcium;ethylsulfonyl but-2-enoate;hydride

C6H12CaO4S — CID 174803261

IUPACcalcium;ethylsulfonyl but-2-enoate;hydride
SMILESCC=CC(=O)OS(=O)(=O)CC.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H10O4S.Ca.2H/c1-3-5-6(7)10-11(8,9)4-2;;;/h3,5H,4H2,1-2H3;;;/q;+2;2*-1
InChIKeyQZNJXDSOFSATRN-UHFFFAOYSA-N
MW220.30 g/mol
LogP0.30
Rot. Bonds3

About calcium;ethylsulfonyl but-2-enoate;hydride

calcium;ethylsulfonyl but-2-enoate;hydride (PubChem CID 174803261) has the molecular formula C6H12CaO4S and a molecular weight of 220.30 g/mol. Its IUPAC name is calcium;ethylsulfonyl but-2-enoate;hydride.

Molecular Properties

Compound Namecalcium;ethylsulfonyl but-2-enoate;hydride
PubChem CID174803261
Molecular FormulaC6H12CaO4S
Molecular Weight220.30 g/mol
Exact Mass220.01
IUPAC Namecalcium;ethylsulfonyl but-2-enoate;hydride
SMILESCC=CC(=O)OS(=O)(=O)CC.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H10O4S.Ca.2H/c1-3-5-6(7)10-11(8,9)4-2;;;/h3,5H,4H2,1-2H3;;;/q;+2;2*-1
InChIKeyQZNJXDSOFSATRN-UHFFFAOYSA-N
XLogP0.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethoxysulfonyl but-2-enoate
CID 91549287
5-but-2-enoyloxysulfonyl-2-methylpent-2-enoic acid
CID 57228316
ethyl (E)-but-2-enoate;methanamine
CID 88817268
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
azane;propyl 3-oxohex-4-ene-1-sulfonate
CID 174948042
ethyl 1-oxobut-2-ene-1-sulfonate
CID 174815397
methyl but-2-enoate;hydrochloride
CID 174681562
(1-ethylcyclopentyl) but-2-enoate
CID 150371556
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
3-methylpentan-2-yl but-2-enoate
CID 86762558
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278

Frequently Asked Questions

What is the IUPAC name of calcium;ethylsulfonyl but-2-enoate;hydride?
The IUPAC name of calcium;ethylsulfonyl but-2-enoate;hydride (CID 174803261) is calcium;ethylsulfonyl but-2-enoate;hydride.
What is the SMILES notation for calcium;ethylsulfonyl but-2-enoate;hydride?
The canonical SMILES for calcium;ethylsulfonyl but-2-enoate;hydride is CC=CC(=O)OS(=O)(=O)CC.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;ethylsulfonyl but-2-enoate;hydride?
The InChIKey is QZNJXDSOFSATRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S.Ca.2H/c1-3-5-6(7)10-11(8,9)4-2;;;/h3,5H,4H2,1-2H3;;;/q;+2;2*-1.
What are the key properties of calcium;ethylsulfonyl but-2-enoate;hydride?
calcium;ethylsulfonyl but-2-enoate;hydride has a molecular weight of 220.30 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;ethylsulfonyl but-2-enoate;hydride is sourced from PubChem (CID 174803261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).