potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid

C11H19KO7S — CID 174802981

IUPACpotassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(C)C(=O)O.[CH2-]CCS(=O)(=O)O.[K+]
InChIInChI=1S/C8H12O4.C3H7O3S.K/c1-3-4-7(9)12-5-6(2)8(10)11;1-2-3-7(4,5)6;/h3-4,6H,5H2,1-2H3,(H,10,11);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyQLDUBCJWHHVUHJ-UHFFFAOYSA-N
MW334.43 g/mol
LogP-2.07
Rot. Bonds6

About potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid

potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid (PubChem CID 174802981) has the molecular formula C11H19KO7S and a molecular weight of 334.43 g/mol. Its IUPAC name is potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid.

Molecular Properties

Compound Namepotassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
PubChem CID174802981
Molecular FormulaC11H19KO7S
Molecular Weight334.43 g/mol
Exact Mass334.05
IUPAC Namepotassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(C)C(=O)O.[CH2-]CCS(=O)(=O)O.[K+]
InChIInChI=1S/C8H12O4.C3H7O3S.K/c1-3-4-7(9)12-5-6(2)8(10)11;1-2-3-7(4,5)6;/h3-4,6H,5H2,1-2H3,(H,10,11);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyQLDUBCJWHHVUHJ-UHFFFAOYSA-N
XLogP-2.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457
lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid
CID 174803163
sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174802827
sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174919996
magnesium;2-[2-(but-2-enoyloxymethyl)butanoyloxy]ethanesulfonic acid;hydride
CID 174803370
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
potassium;phosphoric acid;propyl but-2-enoate
CID 174919434
propane;propyl but-2-enoate;zirconium(4+)
CID 173037079
but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
CID 175314619
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274

Frequently Asked Questions

What is the IUPAC name of potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid?
The IUPAC name of potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid (CID 174802981) is potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid.
What is the SMILES notation for potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid?
The canonical SMILES for potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid is CC=CC(=O)OCC(C)C(=O)O.[CH2-]CCS(=O)(=O)O.[K+].
What is the InChIKey of potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid?
The InChIKey is QLDUBCJWHHVUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C3H7O3S.K/c1-3-4-7(9)12-5-6(2)8(10)11;1-2-3-7(4,5)6;/h3-4,6H,5H2,1-2H3,(H,10,11);1-3H2,(H,4,5,6);/q;-1;+1.
What are the key properties of potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid?
potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid has a molecular weight of 334.43 g/mol, XLogP of -2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid is sourced from PubChem (CID 174802981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).