sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate

C7H11NaO6S — CID 159658486

IUPACsodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.C=CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.C2H4O3S.Na/c1-2-5(7)8-4-3-6;1-2-6(3,4)5;/h2,6H,1,3-4H2;2H,1H2,(H,3,4,5);/q;;+1/p-1
InChIKeyOIUDRIIOXBEBEL-UHFFFAOYSA-M
MW246.22 g/mol
LogP-3.61
Rot. Bonds4

About sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate

sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate (PubChem CID 159658486) has the molecular formula C7H11NaO6S and a molecular weight of 246.22 g/mol. Its IUPAC name is sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate.

Molecular Properties

Compound Namesodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
PubChem CID159658486
Molecular FormulaC7H11NaO6S
Molecular Weight246.22 g/mol
Exact Mass246.02
IUPAC Namesodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO.C=CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H8O3.C2H4O3S.Na/c1-2-5(7)8-4-3-6;1-2-6(3,4)5;/h2,6H,1,3-4H2;2H,1H2,(H,3,4,5);/q;;+1/p-1
InChIKeyOIUDRIIOXBEBEL-UHFFFAOYSA-M
XLogP-3.61
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-3.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
2-aminoethanol;2-hydroxyethyl prop-2-enoate
CID 158127048
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
but-2-enedioic acid;2-hydroxyethyl prop-2-enoate
CID 173025199
2-hydroxyethyl prop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87909374
2-hydroxyethyl prop-2-enoate;isocyanic acid
CID 88778139
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
ethoxyethane;2-hydroxyethyl prop-2-enoate
CID 87338158
2-hydroxyethyl prop-2-enoate;prop-2-enenitrile
CID 87740530
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
ethyl acetate;2-hydroxyethyl prop-2-enoate
CID 161101194

Frequently Asked Questions

What is the IUPAC name of sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate?
The IUPAC name of sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate (CID 159658486) is sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate.
What is the SMILES notation for sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate?
The canonical SMILES for sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate is C=CC(=O)OCCO.C=CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate?
The InChIKey is OIUDRIIOXBEBEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3.C2H4O3S.Na/c1-2-5(7)8-4-3-6;1-2-6(3,4)5;/h2,6H,1,3-4H2;2H,1H2,(H,3,4,5);/q;;+1/p-1.
What are the key properties of sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate?
sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate has a molecular weight of 246.22 g/mol, XLogP of -3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate is sourced from PubChem (CID 159658486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).