sodium 2-sulfobutanedioate

C4H4NaO7S- — CID 5463927

IUPACsodium 2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H6O7S.Na/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;+1/p-2
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-L
MW219.13 g/mol
LogP-6.86
Rot. Bonds4

About sodium 2-sulfobutanedioate

sodium 2-sulfobutanedioate (PubChem CID 5463927) has the molecular formula C4H4NaO7S- and a molecular weight of 219.13 g/mol. Its IUPAC name is sodium 2-sulfobutanedioate.

Molecular Properties

Compound Namesodium 2-sulfobutanedioate
PubChem CID5463927
Molecular FormulaC4H4NaO7S-
Molecular Weight219.13 g/mol
Exact Mass218.96
IUPAC Namesodium 2-sulfobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C4H6O7S.Na/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;+1/p-2
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-L
XLogP-6.86
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-6.86
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 sodium 2-sulfobutanedioate?
The IUPAC name of sodium 2-sulfobutanedioate (CID 5463927) is sodium 2-sulfobutanedioate.
What is the SMILES notation for sodium 2-sulfobutanedioate?
The canonical SMILES for sodium 2-sulfobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-sulfobutanedioate?
The InChIKey is WQQPDTLGLVLNOH-UHFFFAOYSA-L. The full InChI is InChI=1S/C4H6O7S.Na/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;+1/p-2.
What are the key properties of sodium 2-sulfobutanedioate?
sodium 2-sulfobutanedioate has a molecular weight of 219.13 g/mol, XLogP of -6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfobutanedioate is sourced from PubChem (CID 5463927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).