calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid

C6H10CaO5S+2 — CID 19966600

IUPACcalcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
SMILESC=C(C)C(=O)OC(C)S(=O)(=O)O.[Ca+2]
InChIInChI=1S/C6H10O5S.Ca/c1-4(2)6(7)11-5(3)12(8,9)10;/h5H,1H2,2-3H3,(H,8,9,10);/q;+2
InChIKeyCYVJGLSOPPRLIY-UHFFFAOYSA-N
MW234.29 g/mol
LogP-0.04
Rot. Bonds3

About calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid

calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid (PubChem CID 19966600) has the molecular formula C6H10CaO5S+2 and a molecular weight of 234.29 g/mol. Its IUPAC name is calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid.

Molecular Properties

Compound Namecalcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
PubChem CID19966600
Molecular FormulaC6H10CaO5S+2
Molecular Weight234.29 g/mol
Exact Mass233.99
IUPAC Namecalcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
SMILESC=C(C)C(=O)OC(C)S(=O)(=O)O.[Ca+2]
InChIInChI=1S/C6H10O5S.Ca/c1-4(2)6(7)11-5(3)12(8,9)10;/h5H,1H2,2-3H3,(H,8,9,10);/q;+2
InChIKeyCYVJGLSOPPRLIY-UHFFFAOYSA-N
XLogP-0.04
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethenesulfonic acid;1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19833290
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid
CID 87647233
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
1,1-difluoro-2-[1-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethanesulfonic acid
CID 58491434
1-cyclohexylsulfonylethyl 2-methylprop-2-enoate
CID 171762763
1-(2-methylprop-2-enoyloxy)ethyl-oxophosphanium
CID 173115892
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-carbamoyloxyethanesulfonic acid
CID 174745548

Frequently Asked Questions

What is the IUPAC name of calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
The IUPAC name of calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid (CID 19966600) is calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid.
What is the SMILES notation for calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
The canonical SMILES for calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid is C=C(C)C(=O)OC(C)S(=O)(=O)O.[Ca+2].
What is the InChIKey of calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
The InChIKey is CYVJGLSOPPRLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S.Ca/c1-4(2)6(7)11-5(3)12(8,9)10;/h5H,1H2,2-3H3,(H,8,9,10);/q;+2.
What are the key properties of calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid?
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid has a molecular weight of 234.29 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid is sourced from PubChem (CID 19966600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).