potassium 3-(but-2-enoylamino)propane-1-sulfonate

C7H12KNO4S — CID 141499458

IUPACpotassium 3-(but-2-enoylamino)propane-1-sulfonate
SMILESCC=CC(=O)NCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H13NO4S.K/c1-2-4-7(9)8-5-3-6-13(10,11)12;/h2,4H,3,5-6H2,1H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyVYTDOTKRYHIMGS-UHFFFAOYSA-M
MW245.34 g/mol
LogP-3.38
Rot. Bonds5

About potassium 3-(but-2-enoylamino)propane-1-sulfonate

potassium 3-(but-2-enoylamino)propane-1-sulfonate (PubChem CID 141499458) has the molecular formula C7H12KNO4S and a molecular weight of 245.34 g/mol. Its IUPAC name is potassium 3-(but-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-(but-2-enoylamino)propane-1-sulfonate
PubChem CID141499458
Molecular FormulaC7H12KNO4S
Molecular Weight245.34 g/mol
Exact Mass245.01
IUPAC Namepotassium 3-(but-2-enoylamino)propane-1-sulfonate
SMILESCC=CC(=O)NCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C7H13NO4S.K/c1-2-4-7(9)8-5-3-6-13(10,11)12;/h2,4H,3,5-6H2,1H3,(H,8,9)(H,10,11,12);/q;+1/p-1
InChIKeyVYTDOTKRYHIMGS-UHFFFAOYSA-M
XLogP-3.38
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 5-3.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((3-Acrylamidopropyl)dimethylammonio)propane-1-sulfonate
CID 11173502
Sulfopropyl acrylamide
CID 9837021
1-Propanesulfonic acid, 2-methyl-3-[(1-oxo-2-propenyl)amino]-
CID 9837169
Ethanesulfonic acid, 2-[(1-oxo-2-propenyl)amino]-
CID 9920530
Acrylamidopropane sulfonic acid
CID 11528501
Acrylamidomethyl-propane sulfonic acid
CID 13742943
2-(Acryloylamino)propane-1-sulfonic acid
CID 14008317
2-Acrylamido-methyl propane sulfonic acid
CID 20466163
Acrylamido-2-methylpropane sulfonic acid
CID 21454285
1-(Prop-2-enoylamino)butane-1-sulfonic acid
CID 21454305
Acrylamidopropane sulfonic acid sodium salt
CID 23662738
Sodium acrylamido-2-methyl-1-propyl sulfonate
CID 23669106

Frequently Asked Questions

What is the IUPAC name of potassium 3-(but-2-enoylamino)propane-1-sulfonate?
The IUPAC name of potassium 3-(but-2-enoylamino)propane-1-sulfonate (CID 141499458) is potassium 3-(but-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for potassium 3-(but-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for potassium 3-(but-2-enoylamino)propane-1-sulfonate is CC=CC(=O)NCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-(but-2-enoylamino)propane-1-sulfonate?
The InChIKey is VYTDOTKRYHIMGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.K/c1-2-4-7(9)8-5-3-6-13(10,11)12;/h2,4H,3,5-6H2,1H3,(H,8,9)(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 3-(but-2-enoylamino)propane-1-sulfonate?
potassium 3-(but-2-enoylamino)propane-1-sulfonate has a molecular weight of 245.34 g/mol, XLogP of -3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(but-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 141499458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).