potassium;sodium;2-sulfobutanedioate

C4H4KNaO7S — CID 159603821

IUPACpotassium;sodium;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[K+].[Na+]
InChIInChI=1S/C4H6O7S.K.Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyMLUYVFGOLWJPNE-UHFFFAOYSA-L
MW258.22 g/mol
LogP-9.86
Rot. Bonds4

About potassium;sodium;2-sulfobutanedioate

potassium;sodium;2-sulfobutanedioate (PubChem CID 159603821) has the molecular formula C4H4KNaO7S and a molecular weight of 258.22 g/mol. Its IUPAC name is potassium;sodium;2-sulfobutanedioate.

Molecular Properties

Compound Namepotassium;sodium;2-sulfobutanedioate
PubChem CID159603821
Molecular FormulaC4H4KNaO7S
Molecular Weight258.22 g/mol
Exact Mass257.92
IUPAC Namepotassium;sodium;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[K+].[Na+]
InChIInChI=1S/C4H6O7S.K.Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2
InChIKeyMLUYVFGOLWJPNE-UHFFFAOYSA-L
XLogP-9.86
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-9.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;hexadecane;2-sulfobutanedioate
CID 173377291
butanedioic acid;cobalt(2+);2-sulfobutanedioate
CID 174521717
benzenesulfonate;2-sulfobutanedioate
CID 20502016
trisodium;methanamine;2-sulfonatobutanedioate
CID 172858527
magnesium bis(4-oxo-4-prop-2-enoxy-3-sulfobutanoate)
CID 87989144
sodium 4-decoxy-4-oxo-3-sulfobutanoate
CID 161399413
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
sodium;bis(dodecanoic acid);4-hydroxy-4-oxo-2-sulfobutanoate
CID 157219630
sodium 4-(1,1-difluoroprop-2-enoxy)-4-oxo-3-sulfobutanoate
CID 88525828
sodium;4-dodecoxy-4-oxo-3-sulfobutanoate;ethene
CID 158746745
potassium 2-sulfohexadecanoate
CID 87204101
sodium 2-sulfododecanoate
CID 23687743

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-sulfobutanedioate?
The IUPAC name of potassium;sodium;2-sulfobutanedioate (CID 159603821) is potassium;sodium;2-sulfobutanedioate.
What is the SMILES notation for potassium;sodium;2-sulfobutanedioate?
The canonical SMILES for potassium;sodium;2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[K+].[Na+].
What is the InChIKey of potassium;sodium;2-sulfobutanedioate?
The InChIKey is MLUYVFGOLWJPNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.K.Na/c5-3(6)1-2(4(7)8)12(9,10)11;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;/q;2*+1/p-2.
What are the key properties of potassium;sodium;2-sulfobutanedioate?
potassium;sodium;2-sulfobutanedioate has a molecular weight of 258.22 g/mol, XLogP of -9.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;2-sulfobutanedioate is sourced from PubChem (CID 159603821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).