disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride

C6H12Na2O7S — CID 174552267

IUPACdisodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride
SMILESCCOS(=O)(=O)OC(=O)CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H10O7S.2Na.2H/c1-2-12-14(10,11)13-6(9)4-3-5(7)8;;;;/h2-4H2,1H3,(H,7,8);;;;/q;2*+1;2*-1
InChIKeyUZTUYYKPKIRKBE-UHFFFAOYSA-N
MW274.20 g/mol
LogP-6.09
Rot. Bonds6

About disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride

disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride (PubChem CID 174552267) has the molecular formula C6H12Na2O7S and a molecular weight of 274.20 g/mol. Its IUPAC name is disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride.

Molecular Properties

Compound Namedisodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride
PubChem CID174552267
Molecular FormulaC6H12Na2O7S
Molecular Weight274.20 g/mol
Exact Mass274.01
IUPAC Namedisodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride
SMILESCCOS(=O)(=O)OC(=O)CCC(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H10O7S.2Na.2H/c1-2-12-14(10,11)13-6(9)4-3-5(7)8;;;;/h2-4H2,1H3,(H,7,8);;;;/q;2*+1;2*-1
InChIKeyUZTUYYKPKIRKBE-UHFFFAOYSA-N
XLogP-6.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 5-6.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
dodecanoic acid;4-oxo-4-sulfooxybutanoic acid
CID 159609759
sodium;butanedioic acid;dioctyl sulfate;hydride
CID 174809362
disodium;4-[4-(3-carboxypropanoyloxy)-4-oxobutanoyl]oxy-4-oxobutanoic acid;hydride
CID 174571865
bis(acetyloxysulfonyl) butanedioate
CID 118268236
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
butanedioic acid;dimethyl sulfate
CID 159716161
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
2-hydroxypropane-1,2,3-tricarboxylic acid;4-oxo-4-sulfooxybutanoic acid
CID 175054839
CID 159839688
CID 159839688
ethoxysulfonyl but-2-enoate
CID 91549287
ethoxysulfonyl ethaneperoxoate
CID 168748485

Frequently Asked Questions

What is the IUPAC name of disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride?
The IUPAC name of disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride (CID 174552267) is disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride.
What is the SMILES notation for disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride?
The canonical SMILES for disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride is CCOS(=O)(=O)OC(=O)CCC(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride?
The InChIKey is UZTUYYKPKIRKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7S.2Na.2H/c1-2-12-14(10,11)13-6(9)4-3-5(7)8;;;;/h2-4H2,1H3,(H,7,8);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride?
disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride has a molecular weight of 274.20 g/mol, XLogP of -6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-ethoxysulfonyloxy-4-oxobutanoic acid;hydride is sourced from PubChem (CID 174552267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).