N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide

C8H4F3NO3S — CID 11817579

IUPACN-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)6-3-1-2-4-7(6)16(14,15)12-5-13/h1-4H
InChIKeyQQYWUZHDPAYMOO-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.73
Rot. Bonds2

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

N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 11817579) has the molecular formula C8H4F3NO3S and a molecular weight of 251.19 g/mol. Its IUPAC name is N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID11817579
Molecular FormulaC8H4F3NO3S
Molecular Weight251.19 g/mol
Exact Mass250.99
IUPAC NameN-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=C=NS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C8H4F3NO3S/c9-8(10,11)6-3-1-2-4-7(6)16(14,15)12-5-13/h1-4H
InChIKeyQQYWUZHDPAYMOO-UHFFFAOYSA-N
XLogP1.73
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.73
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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Related Compounds

p-Toluenesulfonyl isocyanate
CID 77703
2-(Trifluoromethyl)benzenesulfonamide
CID 2778018
4-(Trifluoromethyl)benzenesulfonamide
CID 70018
2-(3,3,3-Trifluoropropyl)benzenesulfonamide
CID 11010480
3-(Trifluoromethyl)benzene-1-sulfonamide
CID 244076
2-Trifluoromethylbenzenesulphonyl chloride
CID 136616
1-(Diaminomethylidene)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea
CID 146031873
1-Amidino-3-(2-trifluoromethyl-benzenesulfonyl) urea
CID 146033611
4-Fluoro-2-methylbenzenesulfonamide
CID 854147
o-Toluenesulfonyl Isocyanate
CID 2733313
N,4-dimethyl-N-[(trifluoromethyl)sulfanyl]benzene-1-sulfonamide
CID 25013612
5-Fluoro-2-methylbenzenesulfonamide
CID 341078

Frequently Asked Questions

What is the IUPAC name of N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide (CID 11817579) is N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide is O=C=NS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is QQYWUZHDPAYMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S/c9-8(10,11)6-3-1-2-4-7(6)16(14,15)12-5-13/h1-4H.
What are the key properties of N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide?
N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 251.19 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxomethylidene)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11817579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).