3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde

C12H10N2O3S — CID 58978766

IUPAC3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde
SMILESO=Cc1nccnc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O3S/c15-8-11-12(14-7-6-13-11)9-18(16,17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGCJBLMVAMYWSDO-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.26
Rot. Bonds4

About 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde

3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde (PubChem CID 58978766) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde
PubChem CID58978766
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde
SMILESO=Cc1nccnc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H10N2O3S/c15-8-11-12(14-7-6-13-11)9-18(16,17)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyGCJBLMVAMYWSDO-UHFFFAOYSA-N
XLogP1.26
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde?
The IUPAC name of 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde (CID 58978766) is 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde.
What is the SMILES notation for 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde?
The canonical SMILES for 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde is O=Cc1nccnc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde?
The InChIKey is GCJBLMVAMYWSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-8-11-12(14-7-6-13-11)9-18(16,17)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde?
3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde has a molecular weight of 262.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)pyrazine-2-carbaldehyde is sourced from PubChem (CID 58978766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).