2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide

C7H2F3NO3S — CID 114770559

IUPAC2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C7H2F3NO3S/c8-4-1-5(9)7(6(10)2-4)15(13,14)11-3-12/h1-2H
InChIKeyWSILJAGWZKRBSH-UHFFFAOYSA-N
MW237.16 g/mol
LogP1.13
Rot. Bonds2

About 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide

2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide (PubChem CID 114770559) has the molecular formula C7H2F3NO3S and a molecular weight of 237.16 g/mol. Its IUPAC name is 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide
PubChem CID114770559
Molecular FormulaC7H2F3NO3S
Molecular Weight237.16 g/mol
Exact Mass236.97
IUPAC Name2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C7H2F3NO3S/c8-4-1-5(9)7(6(10)2-4)15(13,14)11-3-12/h1-2H
InChIKeyWSILJAGWZKRBSH-UHFFFAOYSA-N
XLogP1.13
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide?
The IUPAC name of 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide (CID 114770559) is 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide?
The canonical SMILES for 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide is O=C=NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide?
The InChIKey is WSILJAGWZKRBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3NO3S/c8-4-1-5(9)7(6(10)2-4)15(13,14)11-3-12/h1-2H.
What are the key properties of 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide?
2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide has a molecular weight of 237.16 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trifluoro-N-(oxomethylidene)benzenesulfonamide is sourced from PubChem (CID 114770559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).