sodium 5-formylfuran-2-sulfonate

C5H3NaO5S — CID 3772036

IUPACsodium 5-formylfuran-2-sulfonate
SMILESO=Cc1ccc(S(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);/q;+1/p-1
InChIKeyZTJAVDOZUQPVAV-UHFFFAOYSA-M
MW198.13 g/mol
LogP-3.00
Rot. Bonds2

About sodium 5-formylfuran-2-sulfonate

sodium 5-formylfuran-2-sulfonate (PubChem CID 3772036) has the molecular formula C5H3NaO5S and a molecular weight of 198.13 g/mol. Its IUPAC name is sodium 5-formylfuran-2-sulfonate.

Molecular Properties

Compound Namesodium 5-formylfuran-2-sulfonate
PubChem CID3772036
Molecular FormulaC5H3NaO5S
Molecular Weight198.13 g/mol
Exact Mass197.96
IUPAC Namesodium 5-formylfuran-2-sulfonate
SMILESO=Cc1ccc(S(=O)(=O)[O-])o1.[Na+]
InChIInChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);/q;+1/p-1
InChIKeyZTJAVDOZUQPVAV-UHFFFAOYSA-M
XLogP-3.00
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-3.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 5-formylfuran-2-sulfonate?
The IUPAC name of sodium 5-formylfuran-2-sulfonate (CID 3772036) is sodium 5-formylfuran-2-sulfonate.
What is the SMILES notation for sodium 5-formylfuran-2-sulfonate?
The canonical SMILES for sodium 5-formylfuran-2-sulfonate is O=Cc1ccc(S(=O)(=O)[O-])o1.[Na+].
What is the InChIKey of sodium 5-formylfuran-2-sulfonate?
The InChIKey is ZTJAVDOZUQPVAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4O5S.Na/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-3H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium 5-formylfuran-2-sulfonate?
sodium 5-formylfuran-2-sulfonate has a molecular weight of 198.13 g/mol, XLogP of -3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-formylfuran-2-sulfonate is sourced from PubChem (CID 3772036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).