dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride

C4H12Ca2K2O12S2 — CID 175079208

IUPACdicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride
SMILESO=C(OS(=O)(=O)O)C(O)C(O)C(=O)OS(=O)(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[K+].[K+]
InChIInChI=1S/C4H6O12S2.2Ca.2K.6H/c5-1(3(7)15-17(9,10)11)2(6)4(8)16-18(12,13)14;;;;;;;;;;/h1-2,5-6H,(H,9,10,11)(H,12,13,14);;;;;;;;;;/q;2*+2;2*+1;6*-1
InChIKeyDMEKQGUUTRKFRQ-UHFFFAOYSA-N
MW474.61 g/mol
LogP-9.68
Rot. Bonds5

About dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride

dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride (PubChem CID 175079208) has the molecular formula C4H12Ca2K2O12S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride.

Molecular Properties

Compound Namedicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride
PubChem CID175079208
Molecular FormulaC4H12Ca2K2O12S2
Molecular Weight474.61 g/mol
Exact Mass473.83
IUPAC Namedicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride
SMILESO=C(OS(=O)(=O)O)C(O)C(O)C(=O)OS(=O)(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[K+].[K+]
InChIInChI=1S/C4H6O12S2.2Ca.2K.6H/c5-1(3(7)15-17(9,10)11)2(6)4(8)16-18(12,13)14;;;;;;;;;;/h1-2,5-6H,(H,9,10,11)(H,12,13,14);;;;;;;;;;/q;2*+2;2*+1;6*-1
InChIKeyDMEKQGUUTRKFRQ-UHFFFAOYSA-N
XLogP-9.68
TPSA201.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 5-9.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;tetrasodium;carbonic acid;copper;dichloronickel;disulfo 2,3-dihydroxybutanedioate;hydride;tetrahydrate
CID 174375521
dicalcium;disulfo carbonate;hydride;manganese
CID 175398142
dicalcium;disulfo carbonate;hydride;zinc
CID 174696696
tetralithium;disulfo carbonate;hydride
CID 174843261
tricalcium;hydride;sulfo hydrogen carbonate;sulfuric acid
CID 175369181
disulfo (2S)-2-aminobutanedioate
CID 174850638
4-oxo-3-sulfo-4-sulfooxybutanoic acid
CID 57247480
octane;sulfo 2-hydroxybutanoate
CID 175267407
potassium;disodium;hydride;sulfo acetate;chloride;heptahydrate
CID 174241063
disulfo carbonate;bis(λ2-plumbane)
CID 173043440
magnesium;potassium;2,3-dihydroxybutanedioic acid;hydride;sulfuric acid
CID 174389958
hydroxysilane;sulfo carbamate
CID 174435108

Frequently Asked Questions

What is the IUPAC name of dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride?
The IUPAC name of dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride (CID 175079208) is dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride.
What is the SMILES notation for dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride?
The canonical SMILES for dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride is O=C(OS(=O)(=O)O)C(O)C(O)C(=O)OS(=O)(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[K+].[K+].
What is the InChIKey of dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride?
The InChIKey is DMEKQGUUTRKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O12S2.2Ca.2K.6H/c5-1(3(7)15-17(9,10)11)2(6)4(8)16-18(12,13)14;;;;;;;;;;/h1-2,5-6H,(H,9,10,11)(H,12,13,14);;;;;;;;;;/q;2*+2;2*+1;6*-1.
What are the key properties of dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride?
dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride has a molecular weight of 474.61 g/mol, XLogP of -9.68, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;dipotassium;disulfo 2,3-dihydroxybutanedioate;hydride is sourced from PubChem (CID 175079208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).