3-oxo-1H-2-benzothiophene-1-sulfonamide

C8H7NO3S2 — CID 154413436

IUPAC3-oxo-1H-2-benzothiophene-1-sulfonamide
SMILESNS(=O)(=O)C1SC(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S2/c9-14(11,12)8-6-4-2-1-3-5(6)7(10)13-8/h1-4,8H,(H2,9,11,12)
InChIKeyBKNAAJJDVFULEG-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.86
Rot. Bonds1

About 3-oxo-1H-2-benzothiophene-1-sulfonamide

3-oxo-1H-2-benzothiophene-1-sulfonamide (PubChem CID 154413436) has the molecular formula C8H7NO3S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-oxo-1H-2-benzothiophene-1-sulfonamide.

Molecular Properties

Compound Name3-oxo-1H-2-benzothiophene-1-sulfonamide
PubChem CID154413436
Molecular FormulaC8H7NO3S2
Molecular Weight229.28 g/mol
Exact Mass228.99
IUPAC Name3-oxo-1H-2-benzothiophene-1-sulfonamide
SMILESNS(=O)(=O)C1SC(=O)c2ccccc21
InChIInChI=1S/C8H7NO3S2/c9-14(11,12)8-6-4-2-1-3-5(6)7(10)13-8/h1-4,8H,(H2,9,11,12)
InChIKeyBKNAAJJDVFULEG-UHFFFAOYSA-N
XLogP0.86
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-1H-2-benzothiophene-1-sulfonamide?
The IUPAC name of 3-oxo-1H-2-benzothiophene-1-sulfonamide (CID 154413436) is 3-oxo-1H-2-benzothiophene-1-sulfonamide.
What is the SMILES notation for 3-oxo-1H-2-benzothiophene-1-sulfonamide?
The canonical SMILES for 3-oxo-1H-2-benzothiophene-1-sulfonamide is NS(=O)(=O)C1SC(=O)c2ccccc21.
What is the InChIKey of 3-oxo-1H-2-benzothiophene-1-sulfonamide?
The InChIKey is BKNAAJJDVFULEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3S2/c9-14(11,12)8-6-4-2-1-3-5(6)7(10)13-8/h1-4,8H,(H2,9,11,12).
What are the key properties of 3-oxo-1H-2-benzothiophene-1-sulfonamide?
3-oxo-1H-2-benzothiophene-1-sulfonamide has a molecular weight of 229.28 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-1H-2-benzothiophene-1-sulfonamide is sourced from PubChem (CID 154413436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).