5-acetylthiophene-3-sulfonic acid

C6H6O4S2 — CID 21098646

IUPAC5-acetylthiophene-3-sulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)cs1
InChIInChI=1S/C6H6O4S2/c1-4(7)6-2-5(3-11-6)12(8,9)10/h2-3H,1H3,(H,8,9,10)
InChIKeyOPGARILQQCRBKE-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.20
Rot. Bonds2

About 5-acetylthiophene-3-sulfonic acid

5-acetylthiophene-3-sulfonic acid (PubChem CID 21098646) has the molecular formula C6H6O4S2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-acetylthiophene-3-sulfonic acid.

Molecular Properties

Compound Name5-acetylthiophene-3-sulfonic acid
PubChem CID21098646
Molecular FormulaC6H6O4S2
Molecular Weight206.24 g/mol
Exact Mass205.97
IUPAC Name5-acetylthiophene-3-sulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)cs1
InChIInChI=1S/C6H6O4S2/c1-4(7)6-2-5(3-11-6)12(8,9)10/h2-3H,1H3,(H,8,9,10)
InChIKeyOPGARILQQCRBKE-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-acetylthiophene-3-sulfonic acid?
The IUPAC name of 5-acetylthiophene-3-sulfonic acid (CID 21098646) is 5-acetylthiophene-3-sulfonic acid.
What is the SMILES notation for 5-acetylthiophene-3-sulfonic acid?
The canonical SMILES for 5-acetylthiophene-3-sulfonic acid is CC(=O)c1cc(S(=O)(=O)O)cs1.
What is the InChIKey of 5-acetylthiophene-3-sulfonic acid?
The InChIKey is OPGARILQQCRBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S2/c1-4(7)6-2-5(3-11-6)12(8,9)10/h2-3H,1H3,(H,8,9,10).
What are the key properties of 5-acetylthiophene-3-sulfonic acid?
5-acetylthiophene-3-sulfonic acid has a molecular weight of 206.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetylthiophene-3-sulfonic acid is sourced from PubChem (CID 21098646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).