N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide

C8H4F3NO4S — CID 11207869

IUPACN-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H4F3NO4S/c9-8(10,11)16-6-3-1-2-4-7(6)17(14,15)12-5-13/h1-4H
InChIKeyWBOGEOPCZKEEIM-UHFFFAOYSA-N
MW267.18 g/mol
LogP1.61
Rot. Bonds3

About N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide

N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 11207869) has the molecular formula C8H4F3NO4S and a molecular weight of 267.18 g/mol. Its IUPAC name is N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID11207869
Molecular FormulaC8H4F3NO4S
Molecular Weight267.18 g/mol
Exact Mass266.98
IUPAC NameN-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C8H4F3NO4S/c9-8(10,11)16-6-3-1-2-4-7(6)17(14,15)12-5-13/h1-4H
InChIKeyWBOGEOPCZKEEIM-UHFFFAOYSA-N
XLogP1.61
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide (CID 11207869) is N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide is O=C=NS(=O)(=O)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WBOGEOPCZKEEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO4S/c9-8(10,11)16-6-3-1-2-4-7(6)17(14,15)12-5-13/h1-4H.
What are the key properties of N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide?
N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 267.18 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 11207869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).