disodium;2-sulfinato-2-sulfoacetate

C2H2Na2O7S2 — CID 141231342

IUPACdisodium;2-sulfinato-2-sulfoacetate
SMILESO=C([O-])C(S(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C2H4O7S2.2Na/c3-1(4)2(10(5)6)11(7,8)9;;/h2H,(H,3,4)(H,5,6)(H,7,8,9);;/q;2*+1/p-2
InChIKeyDJBLCKUXEJXIKS-UHFFFAOYSA-L
MW248.14 g/mol
LogP-9.16
Rot. Bonds3

About disodium;2-sulfinato-2-sulfoacetate

disodium;2-sulfinato-2-sulfoacetate (PubChem CID 141231342) has the molecular formula C2H2Na2O7S2 and a molecular weight of 248.14 g/mol. Its IUPAC name is disodium;2-sulfinato-2-sulfoacetate.

Molecular Properties

Compound Namedisodium;2-sulfinato-2-sulfoacetate
PubChem CID141231342
Molecular FormulaC2H2Na2O7S2
Molecular Weight248.14 g/mol
Exact Mass247.90
IUPAC Namedisodium;2-sulfinato-2-sulfoacetate
SMILESO=C([O-])C(S(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C2H4O7S2.2Na/c3-1(4)2(10(5)6)11(7,8)9;;/h2H,(H,3,4)(H,5,6)(H,7,8,9);;/q;2*+1/p-2
InChIKeyDJBLCKUXEJXIKS-UHFFFAOYSA-L
XLogP-9.16
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 5-9.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-amino-2-sulfinatoacetate
CID 21133292
sodium 2-fluoro-2-sulfoacetate
CID 141149406
CID 172999665
CID 172999665
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sodium;zinc;hydrogen sulfite
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sodium;hydrogen sulfite;sulfurous acid
CID 173350028
CID 174910696
CID 174910696
CID 158691877
CID 158691877

Frequently Asked Questions

What is the IUPAC name of disodium;2-sulfinato-2-sulfoacetate?
The IUPAC name of disodium;2-sulfinato-2-sulfoacetate (CID 141231342) is disodium;2-sulfinato-2-sulfoacetate.
What is the SMILES notation for disodium;2-sulfinato-2-sulfoacetate?
The canonical SMILES for disodium;2-sulfinato-2-sulfoacetate is O=C([O-])C(S(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-sulfinato-2-sulfoacetate?
The InChIKey is DJBLCKUXEJXIKS-UHFFFAOYSA-L. The full InChI is InChI=1S/C2H4O7S2.2Na/c3-1(4)2(10(5)6)11(7,8)9;;/h2H,(H,3,4)(H,5,6)(H,7,8,9);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfinato-2-sulfoacetate?
disodium;2-sulfinato-2-sulfoacetate has a molecular weight of 248.14 g/mol, XLogP of -9.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfinato-2-sulfoacetate is sourced from PubChem (CID 141231342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).