potassium 1-(prop-2-enoylamino)ethanesulfonate

C5H8KNO4S — CID 87553274

IUPACpotassium 1-(prop-2-enoylamino)ethanesulfonate
SMILESC=CC(=O)NC(C)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C5H9NO4S.K/c1-3-5(7)6-4(2)11(8,9)10;/h3-4H,1H2,2H3,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyMNIDGSRZLWJFDF-UHFFFAOYSA-M
MW217.29 g/mol
LogP-3.82
Rot. Bonds3

About potassium 1-(prop-2-enoylamino)ethanesulfonate

potassium 1-(prop-2-enoylamino)ethanesulfonate (PubChem CID 87553274) has the molecular formula C5H8KNO4S and a molecular weight of 217.29 g/mol. Its IUPAC name is potassium 1-(prop-2-enoylamino)ethanesulfonate.

Molecular Properties

Compound Namepotassium 1-(prop-2-enoylamino)ethanesulfonate
PubChem CID87553274
Molecular FormulaC5H8KNO4S
Molecular Weight217.29 g/mol
Exact Mass216.98
IUPAC Namepotassium 1-(prop-2-enoylamino)ethanesulfonate
SMILESC=CC(=O)NC(C)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C5H9NO4S.K/c1-3-5(7)6-4(2)11(8,9)10;/h3-4H,1H2,2H3,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyMNIDGSRZLWJFDF-UHFFFAOYSA-M
XLogP-3.82
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-3.82
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

1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
bis(prop-2-enoylamino)methanesulfonate
CID 140789014
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
CID 23683370
N-[(1S)-1-hydroxyethyl]prop-2-enamide
CID 59985905
sodium N-propan-2-ylprop-2-enamide
CID 19004870
sodium;hydride;N-propan-2-ylprop-2-enamide
CID 173347226
2-(prop-2-enoylamino)butane-1-sulfonate
CID 19690629
methyl-[1-(prop-2-enoylamino)ethyl]azanium chloride
CID 154611699
azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796
2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
CID 141274766
sodium;hydride;propyl 1-(prop-2-enoylamino)ethanesulfonate
CID 175477829

Frequently Asked Questions

What is the IUPAC name of potassium 1-(prop-2-enoylamino)ethanesulfonate?
The IUPAC name of potassium 1-(prop-2-enoylamino)ethanesulfonate (CID 87553274) is potassium 1-(prop-2-enoylamino)ethanesulfonate.
What is the SMILES notation for potassium 1-(prop-2-enoylamino)ethanesulfonate?
The canonical SMILES for potassium 1-(prop-2-enoylamino)ethanesulfonate is C=CC(=O)NC(C)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1-(prop-2-enoylamino)ethanesulfonate?
The InChIKey is MNIDGSRZLWJFDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO4S.K/c1-3-5(7)6-4(2)11(8,9)10;/h3-4H,1H2,2H3,(H,6,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 1-(prop-2-enoylamino)ethanesulfonate?
potassium 1-(prop-2-enoylamino)ethanesulfonate has a molecular weight of 217.29 g/mol, XLogP of -3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(prop-2-enoylamino)ethanesulfonate is sourced from PubChem (CID 87553274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).