(4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde

C9H10O4S2 — CID 91275699

IUPAC(4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde
SMILESCC(CC(=O)c1cccs1)S(=O)(=O)C=O
InChIInChI=1S/C9H10O4S2/c1-7(15(12,13)6-10)5-8(11)9-3-2-4-14-9/h2-4,6-7H,5H2,1H3
InChIKeyLGLDKBCWHCOZGE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.31
Rot. Bonds5

About (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde

(4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde (PubChem CID 91275699) has the molecular formula C9H10O4S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde
PubChem CID91275699
Molecular FormulaC9H10O4S2
Molecular Weight246.31 g/mol
Exact Mass246.00
IUPAC Name(4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde
SMILESCC(CC(=O)c1cccs1)S(=O)(=O)C=O
InChIInChI=1S/C9H10O4S2/c1-7(15(12,13)6-10)5-8(11)9-3-2-4-14-9/h2-4,6-7H,5H2,1H3
InChIKeyLGLDKBCWHCOZGE-UHFFFAOYSA-N
XLogP1.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde (CID 91275699) is (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde is CC(CC(=O)c1cccs1)S(=O)(=O)C=O.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde?
The InChIKey is LGLDKBCWHCOZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S2/c1-7(15(12,13)6-10)5-8(11)9-3-2-4-14-9/h2-4,6-7H,5H2,1H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde?
(4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde has a molecular weight of 246.31 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutan-2-yl)sulfonylformaldehyde is sourced from PubChem (CID 91275699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).