sodium 2-prop-2-enoyloxyethanesulfonate

C5H7NaO5S — CID 23682460

IUPACsodium 2-prop-2-enoyloxyethanesulfonate
SMILESC=CC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H8O5S.Na/c1-2-5(6)10-3-4-11(7,8)9;/h2H,1,3-4H2,(H,7,8,9);/q;+1/p-1
InChIKeyJCNVNPQGKKIRMI-UHFFFAOYSA-M
MW202.16 g/mol
LogP-3.74
Rot. Bonds4

About sodium 2-prop-2-enoyloxyethanesulfonate

sodium 2-prop-2-enoyloxyethanesulfonate (PubChem CID 23682460) has the molecular formula C5H7NaO5S and a molecular weight of 202.16 g/mol. Its IUPAC name is sodium 2-prop-2-enoyloxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-prop-2-enoyloxyethanesulfonate
PubChem CID23682460
Molecular FormulaC5H7NaO5S
Molecular Weight202.16 g/mol
Exact Mass201.99
IUPAC Namesodium 2-prop-2-enoyloxyethanesulfonate
SMILESC=CC(=O)OCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C5H8O5S.Na/c1-2-5(6)10-3-4-11(7,8)9;/h2H,1,3-4H2,(H,7,8,9);/q;+1/p-1
InChIKeyJCNVNPQGKKIRMI-UHFFFAOYSA-M
XLogP-3.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 5-3.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
sodium;ethenesulfonate;2-hydroxyethyl prop-2-enoate
CID 159658486
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
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 sodium 2-prop-2-enoyloxyethanesulfonate?
The IUPAC name of sodium 2-prop-2-enoyloxyethanesulfonate (CID 23682460) is sodium 2-prop-2-enoyloxyethanesulfonate.
What is the SMILES notation for sodium 2-prop-2-enoyloxyethanesulfonate?
The canonical SMILES for sodium 2-prop-2-enoyloxyethanesulfonate is C=CC(=O)OCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-prop-2-enoyloxyethanesulfonate?
The InChIKey is JCNVNPQGKKIRMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O5S.Na/c1-2-5(6)10-3-4-11(7,8)9;/h2H,1,3-4H2,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 2-prop-2-enoyloxyethanesulfonate?
sodium 2-prop-2-enoyloxyethanesulfonate has a molecular weight of 202.16 g/mol, XLogP of -3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-prop-2-enoyloxyethanesulfonate is sourced from PubChem (CID 23682460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).