calcium bis(2-prop-2-enoyloxyethanesulfonate)

C10H14CaO10S2 — CID 142701395

IUPACcalcium bis(2-prop-2-enoyloxyethanesulfonate)
SMILESC=CC(=O)OCCS(=O)(=O)[O-].C=CC(=O)OCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H8O5S.Ca/c2*1-2-5(6)10-3-4-11(7,8)9;/h2*2H,1,3-4H2,(H,7,8,9);/q;;+2/p-2
InChIKeyQJXANIBGPHFGKC-UHFFFAOYSA-L
MW398.42 g/mol
LogP-1.86
Rot. Bonds8

About calcium bis(2-prop-2-enoyloxyethanesulfonate)

calcium bis(2-prop-2-enoyloxyethanesulfonate) (PubChem CID 142701395) has the molecular formula C10H14CaO10S2 and a molecular weight of 398.42 g/mol. Its IUPAC name is calcium bis(2-prop-2-enoyloxyethanesulfonate).

Molecular Properties

Compound Namecalcium bis(2-prop-2-enoyloxyethanesulfonate)
PubChem CID142701395
Molecular FormulaC10H14CaO10S2
Molecular Weight398.42 g/mol
Exact Mass397.97
IUPAC Namecalcium bis(2-prop-2-enoyloxyethanesulfonate)
SMILESC=CC(=O)OCCS(=O)(=O)[O-].C=CC(=O)OCCS(=O)(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H8O5S.Ca/c2*1-2-5(6)10-3-4-11(7,8)9;/h2*2H,1,3-4H2,(H,7,8,9);/q;;+2/p-2
InChIKeyQJXANIBGPHFGKC-UHFFFAOYSA-L
XLogP-1.86
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze calcium bis(2-prop-2-enoyloxyethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
2-(triethyl-λ4-sulfanyl)ethyl prop-2-enoate
CID 87905906
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
CID 159658486
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
3-(trimethyl-λ4-sulfanyl)propyl prop-2-enoate
CID 150380231
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-prop-2-enoyloxyethanesulfonate)?
The IUPAC name of calcium bis(2-prop-2-enoyloxyethanesulfonate) (CID 142701395) is calcium bis(2-prop-2-enoyloxyethanesulfonate).
What is the SMILES notation for calcium bis(2-prop-2-enoyloxyethanesulfonate)?
The canonical SMILES for calcium bis(2-prop-2-enoyloxyethanesulfonate) is C=CC(=O)OCCS(=O)(=O)[O-].C=CC(=O)OCCS(=O)(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-prop-2-enoyloxyethanesulfonate)?
The InChIKey is QJXANIBGPHFGKC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H8O5S.Ca/c2*1-2-5(6)10-3-4-11(7,8)9;/h2*2H,1,3-4H2,(H,7,8,9);/q;;+2/p-2.
What are the key properties of calcium bis(2-prop-2-enoyloxyethanesulfonate)?
calcium bis(2-prop-2-enoyloxyethanesulfonate) has a molecular weight of 398.42 g/mol, XLogP of -1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-prop-2-enoyloxyethanesulfonate) is sourced from PubChem (CID 142701395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).