4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid

C7H6O4S3 — CID 88622413

IUPAC4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid
SMILESO=C1CCSc2sc(S(=O)(=O)O)cc21
InChIInChI=1S/C7H6O4S3/c8-5-1-2-12-7-4(5)3-6(13-7)14(9,10)11/h3H,1-2H2,(H,9,10,11)
InChIKeyXFXTZXGKWGUZRL-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.67
Rot. Bonds1

About 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid

4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid (PubChem CID 88622413) has the molecular formula C7H6O4S3 and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid.

Molecular Properties

Compound Name4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid
PubChem CID88622413
Molecular FormulaC7H6O4S3
Molecular Weight250.32 g/mol
Exact Mass249.94
IUPAC Name4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid
SMILESO=C1CCSc2sc(S(=O)(=O)O)cc21
InChIInChI=1S/C7H6O4S3/c8-5-1-2-12-7-4(5)3-6(13-7)14(9,10)11/h3H,1-2H2,(H,9,10,11)
InChIKeyXFXTZXGKWGUZRL-UHFFFAOYSA-N
XLogP1.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid?
The IUPAC name of 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid (CID 88622413) is 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid.
What is the SMILES notation for 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid?
The canonical SMILES for 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid is O=C1CCSc2sc(S(=O)(=O)O)cc21.
What is the InChIKey of 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid?
The InChIKey is XFXTZXGKWGUZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4S3/c8-5-1-2-12-7-4(5)3-6(13-7)14(9,10)11/h3H,1-2H2,(H,9,10,11).
What are the key properties of 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid?
4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid has a molecular weight of 250.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5,6-dihydrothieno[2,3-b]thiopyran-2-sulfonic acid is sourced from PubChem (CID 88622413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).