disodium;2-sulfobutanedioate

C4H4Na2O7S — CID 12905177

IUPACdisodium;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C4H6O7S.2Na/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
InChIKeyJMGZBMRVDHKMKB-UHFFFAOYSA-L
MW242.12 g/mol
LogP-9.86
Rot. Bonds4

About disodium;2-sulfobutanedioate

disodium;2-sulfobutanedioate (PubChem CID 12905177) has the molecular formula C4H4Na2O7S and a molecular weight of 242.12 g/mol. Its IUPAC name is disodium;2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-sulfobutanedioate
PubChem CID12905177
Molecular FormulaC4H4Na2O7S
Molecular Weight242.12 g/mol
Exact Mass241.95
IUPAC Namedisodium;2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C4H6O7S.2Na/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
InChIKeyJMGZBMRVDHKMKB-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 ≤ 500242.12
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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Frequently Asked Questions

What is the IUPAC name of disodium;2-sulfobutanedioate?
The IUPAC name of disodium;2-sulfobutanedioate (CID 12905177) is disodium;2-sulfobutanedioate.
What is the SMILES notation for disodium;2-sulfobutanedioate?
The canonical SMILES for disodium;2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-sulfobutanedioate?
The InChIKey is JMGZBMRVDHKMKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.2Na/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 disodium;2-sulfobutanedioate?
disodium;2-sulfobutanedioate has a molecular weight of 242.12 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 disodium;2-sulfobutanedioate is sourced from PubChem (CID 12905177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).