disodium bis(2-sulfooxyacetate)

C4H6Na2O12S2 — CID 173459590

IUPACdisodium bis(2-sulfooxyacetate)
SMILESO=C([O-])COS(=O)(=O)O.O=C([O-])COS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C2H4O6S.2Na/c2*3-2(4)1-8-9(5,6)7;;/h2*1H2,(H,3,4)(H,5,6,7);;/q;;2*+1/p-2
InChIKeyBINBAJSQRYJODH-UHFFFAOYSA-L
MW356.19 g/mol
LogP-10.88
Rot. Bonds6

About disodium bis(2-sulfooxyacetate)

disodium bis(2-sulfooxyacetate) (PubChem CID 173459590) has the molecular formula C4H6Na2O12S2 and a molecular weight of 356.19 g/mol. Its IUPAC name is disodium bis(2-sulfooxyacetate).

Molecular Properties

Compound Namedisodium bis(2-sulfooxyacetate)
PubChem CID173459590
Molecular FormulaC4H6Na2O12S2
Molecular Weight356.19 g/mol
Exact Mass355.91
IUPAC Namedisodium bis(2-sulfooxyacetate)
SMILESO=C([O-])COS(=O)(=O)O.O=C([O-])COS(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/2C2H4O6S.2Na/c2*3-2(4)1-8-9(5,6)7;;/h2*1H2,(H,3,4)(H,5,6,7);;/q;;2*+1/p-2
InChIKeyBINBAJSQRYJODH-UHFFFAOYSA-L
XLogP-10.88
TPSA207.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 5-10.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-oxobut-3-enyl) hydrogen sulfate
CID 19888767
magnesium 2-(carboxylatomethoxy)acetate
CID 158181125
(2-amino-2-sulfanylideneethyl) hydrogen sulfate
CID 175795767
carbon monoxide;2-(carboxylatomethoxy)acetate;ruthenium(2+)
CID 10448493
sodium;ethyl hydrogen sulfate;hydride;sulfuric acid
CID 174986471
ethyl hydrogen sulfate
CID 6004
azanium;disodium;dodecyl hydrogen sulfate;hydrogen carbonate;sulfate
CID 161022103
2-oxotridecyl hydrogen sulfate
CID 87105845
lithium 2-ethenoxyacetate
CID 172773108
hydroxymethyl hydrogen sulfate;phosphane;urea
CID 161314681
4-sulfooxybut-2-enyl hydrogen sulfate
CID 118676387
barium(2+);bis(2-methoxyacetate)
CID 88657250

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-sulfooxyacetate)?
The IUPAC name of disodium bis(2-sulfooxyacetate) (CID 173459590) is disodium bis(2-sulfooxyacetate).
What is the SMILES notation for disodium bis(2-sulfooxyacetate)?
The canonical SMILES for disodium bis(2-sulfooxyacetate) is O=C([O-])COS(=O)(=O)O.O=C([O-])COS(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium bis(2-sulfooxyacetate)?
The InChIKey is BINBAJSQRYJODH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C2H4O6S.2Na/c2*3-2(4)1-8-9(5,6)7;;/h2*1H2,(H,3,4)(H,5,6,7);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-sulfooxyacetate)?
disodium bis(2-sulfooxyacetate) has a molecular weight of 356.19 g/mol, XLogP of -10.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-sulfooxyacetate) is sourced from PubChem (CID 173459590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).