sodium 5-acetylthiophene-2-sulfonate

C6H5NaO4S2 — CID 23685539

IUPACsodium 5-acetylthiophene-2-sulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)[O-])s1.[Na+]
InChIInChI=1S/C6H6O4S2.Na/c1-4(7)5-2-3-6(11-5)12(8,9)10;/h2-3H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyRKLXPUIXDCJCOW-UHFFFAOYSA-M
MW228.23 g/mol
LogP-2.14
Rot. Bonds2

About sodium 5-acetylthiophene-2-sulfonate

sodium 5-acetylthiophene-2-sulfonate (PubChem CID 23685539) has the molecular formula C6H5NaO4S2 and a molecular weight of 228.23 g/mol. Its IUPAC name is sodium 5-acetylthiophene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-acetylthiophene-2-sulfonate
PubChem CID23685539
Molecular FormulaC6H5NaO4S2
Molecular Weight228.23 g/mol
Exact Mass227.95
IUPAC Namesodium 5-acetylthiophene-2-sulfonate
SMILESCC(=O)c1ccc(S(=O)(=O)[O-])s1.[Na+]
InChIInChI=1S/C6H6O4S2.Na/c1-4(7)5-2-3-6(11-5)12(8,9)10;/h2-3H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyRKLXPUIXDCJCOW-UHFFFAOYSA-M
XLogP-2.14
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-acetylthiophene-2-sulfonate?
The IUPAC name of sodium 5-acetylthiophene-2-sulfonate (CID 23685539) is sodium 5-acetylthiophene-2-sulfonate.
What is the SMILES notation for sodium 5-acetylthiophene-2-sulfonate?
The canonical SMILES for sodium 5-acetylthiophene-2-sulfonate is CC(=O)c1ccc(S(=O)(=O)[O-])s1.[Na+].
What is the InChIKey of sodium 5-acetylthiophene-2-sulfonate?
The InChIKey is RKLXPUIXDCJCOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H6O4S2.Na/c1-4(7)5-2-3-6(11-5)12(8,9)10;/h2-3H,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium 5-acetylthiophene-2-sulfonate?
sodium 5-acetylthiophene-2-sulfonate has a molecular weight of 228.23 g/mol, XLogP of -2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-acetylthiophene-2-sulfonate is sourced from PubChem (CID 23685539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).