potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate

C4H5KO5S — CID 175432644

IUPACpotassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate
SMILESCC(=CS(=O)(=O)[O-])C(=O)O.[K+]
InChIInChI=1S/C4H6O5S.K/c1-3(4(5)6)2-10(7,8)9;/h2H,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyBABPETIQLYXGPZ-UHFFFAOYSA-M
MW204.24 g/mol
LogP-3.48
Rot. Bonds2

About potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate

potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate (PubChem CID 175432644) has the molecular formula C4H5KO5S and a molecular weight of 204.24 g/mol. Its IUPAC name is potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate
PubChem CID175432644
Molecular FormulaC4H5KO5S
Molecular Weight204.24 g/mol
Exact Mass203.95
IUPAC Namepotassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate
SMILESCC(=CS(=O)(=O)[O-])C(=O)O.[K+]
InChIInChI=1S/C4H6O5S.K/c1-3(4(5)6)2-10(7,8)9;/h2H,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyBABPETIQLYXGPZ-UHFFFAOYSA-M
XLogP-3.48
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 5-3.48
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'}

Analyze potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethenoxysulfonyl-2-methylprop-2-enoic acid
CID 88693842
(E)-2-methylbut-2-enoic acid;hydrochloride
CID 87583281
2-methylbut-2-enoic acid;yttrium
CID 76824008
2-methylbut-2-enoic acid;silane
CID 173038853
acetic acid;(E)-2-methylbut-2-enoic acid
CID 88739712
nickel(2+);oxalic acid;sulfate
CID 159586152
(2E)-2,5-dimethylhexa-2,4-dienoic acid
CID 18632121
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664
4-carboxypent-3-enyl(trimethyl)azanium;methyl sulfate
CID 141312726
3-(2-carboxyprop-1-enylsulfanyl)-2-methylprop-2-enoic acid
CID 54108526
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
N,N-dimethylmethanamine;(E)-2-methylbut-2-enoic acid
CID 173038911

Frequently Asked Questions

What is the IUPAC name of potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate?
The IUPAC name of potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate (CID 175432644) is potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate.
What is the SMILES notation for potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate?
The canonical SMILES for potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate is CC(=CS(=O)(=O)[O-])C(=O)O.[K+].
What is the InChIKey of potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate?
The InChIKey is BABPETIQLYXGPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6O5S.K/c1-3(4(5)6)2-10(7,8)9;/h2H,1H3,(H,5,6)(H,7,8,9);/q;+1/p-1.
What are the key properties of potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate?
potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate has a molecular weight of 204.24 g/mol, XLogP of -3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-hydroxy-2-methyl-3-oxoprop-1-ene-1-sulfonate is sourced from PubChem (CID 175432644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).