potassium 2-methylidene-4-sulfobutanoate

C5H7KO5S — CID 87770575

IUPACpotassium 2-methylidene-4-sulfobutanoate
SMILESC=C(CCS(=O)(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C5H8O5S.K/c1-4(5(6)7)2-3-11(8,9)10;/h1-3H2,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyBDFJPTFPEJOEHV-UHFFFAOYSA-M
MW218.27 g/mol
LogP-4.43
Rot. Bonds4

About potassium 2-methylidene-4-sulfobutanoate

potassium 2-methylidene-4-sulfobutanoate (PubChem CID 87770575) has the molecular formula C5H7KO5S and a molecular weight of 218.27 g/mol. Its IUPAC name is potassium 2-methylidene-4-sulfobutanoate.

Molecular Properties

Compound Namepotassium 2-methylidene-4-sulfobutanoate
PubChem CID87770575
Molecular FormulaC5H7KO5S
Molecular Weight218.27 g/mol
Exact Mass217.97
IUPAC Namepotassium 2-methylidene-4-sulfobutanoate
SMILESC=C(CCS(=O)(=O)O)C(=O)[O-].[K+]
InChIInChI=1S/C5H8O5S.K/c1-4(5(6)7)2-3-11(8,9)10;/h1-3H2,(H,6,7)(H,8,9,10);/q;+1/p-1
InChIKeyBDFJPTFPEJOEHV-UHFFFAOYSA-M
XLogP-4.43
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 5-4.43
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

sodium 2-methylidene-9-sulfononanoate
CID 90302231
sodium 4-hydroxy-2-methylidenebutanoate
CID 23685103
potassium;2-methylprop-2-enoate;propane-1-sulfonic acid
CID 175419913
3-chlorobut-3-ene-1-sulfonic acid
CID 21496842
4-amino-2-methylidenebutanoate
CID 22186503
2-methylidene-5-sulfopentanoic acid
CID 158153220
4-amino-3-oxobutane-1-sulfonic acid
CID 15667652
potassium;3-amino-3-oxopropane-1-sulfonic acid;hydride
CID 173000399
methyl hydrogen sulfate;2-methylidene-4-(trimethylazaniumyl)butanoate
CID 87993839
5-methyl-4-oxohex-5-ene-1-sulfonic acid
CID 19862030
calcium bis(4-sulfobutanoate)
CID 87400000
4-[di(propan-2-yl)amino]-2-methylidenebutanoate
CID 23065071

Frequently Asked Questions

What is the IUPAC name of potassium 2-methylidene-4-sulfobutanoate?
The IUPAC name of potassium 2-methylidene-4-sulfobutanoate (CID 87770575) is potassium 2-methylidene-4-sulfobutanoate.
What is the SMILES notation for potassium 2-methylidene-4-sulfobutanoate?
The canonical SMILES for potassium 2-methylidene-4-sulfobutanoate is C=C(CCS(=O)(=O)O)C(=O)[O-].[K+].
What is the InChIKey of potassium 2-methylidene-4-sulfobutanoate?
The InChIKey is BDFJPTFPEJOEHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O5S.K/c1-4(5(6)7)2-3-11(8,9)10;/h1-3H2,(H,6,7)(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 2-methylidene-4-sulfobutanoate?
potassium 2-methylidene-4-sulfobutanoate has a molecular weight of 218.27 g/mol, XLogP of -4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-methylidene-4-sulfobutanoate is sourced from PubChem (CID 87770575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).