sodium 2-sulfonatobutanedioate

C4H3NaO7S-2 — CID 139597709

IUPACsodium 2-sulfonatobutanedioate
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-3
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-K
MW218.12 g/mol
LogP-7.21
Rot. Bonds4

About sodium 2-sulfonatobutanedioate

sodium 2-sulfonatobutanedioate (PubChem CID 139597709) has the molecular formula C4H3NaO7S-2 and a molecular weight of 218.12 g/mol. Its IUPAC name is sodium 2-sulfonatobutanedioate.

Molecular Properties

Compound Namesodium 2-sulfonatobutanedioate
PubChem CID139597709
Molecular FormulaC4H3NaO7S-2
Molecular Weight218.12 g/mol
Exact Mass217.95
IUPAC Namesodium 2-sulfonatobutanedioate
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-3
InChIKeyWQQPDTLGLVLNOH-UHFFFAOYSA-K
XLogP-7.21
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 5-7.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-sulfonatobutanedioate?
The IUPAC name of sodium 2-sulfonatobutanedioate (CID 139597709) is sodium 2-sulfonatobutanedioate.
What is the SMILES notation for sodium 2-sulfonatobutanedioate?
The canonical SMILES for sodium 2-sulfonatobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-sulfonatobutanedioate?
The InChIKey is WQQPDTLGLVLNOH-UHFFFAOYSA-K. 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-3.
What are the key properties of sodium 2-sulfonatobutanedioate?
sodium 2-sulfonatobutanedioate has a molecular weight of 218.12 g/mol, XLogP of -7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-sulfonatobutanedioate is sourced from PubChem (CID 139597709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).