4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide

C9H8F3NO5S2 — CID 22095107

IUPAC4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1
InChIInChI=1S/C9H8F3NO5S2/c10-9(11,12)20(16,17)13-19(14,15)7-3-1-6(2-4-7)8-5-18-8/h1-4,8,13H,5H2
InChIKeyLIJOHBYYUGQJTQ-UHFFFAOYSA-N
MW331.29 g/mol
LogP0.89
Rot. Bonds4

About 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide

4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 22095107) has the molecular formula C9H8F3NO5S2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID22095107
Molecular FormulaC9H8F3NO5S2
Molecular Weight331.29 g/mol
Exact Mass330.98
IUPAC Name4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESO=S(=O)(NS(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1
InChIInChI=1S/C9H8F3NO5S2/c10-9(11,12)20(16,17)13-19(14,15)7-3-1-6(2-4-7)8-5-18-8/h1-4,8,13H,5H2
InChIKeyLIJOHBYYUGQJTQ-UHFFFAOYSA-N
XLogP0.89
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 4-sulfamoyl-benzyl ester
CID 10652046
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluoro-octane-1-sulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10676062
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 4-sulfamoyl-benzyl ester
CID 10528302
1,1,2,2,3,3,4,4,4-Nonafluoro-butane-1-sulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10648512
Trifluoro-methanesulfonic acid 2-(4-sulfamoyl-phenyl)-ethyl ester
CID 10759040
Trifluoro-methanesulfonic acid 4-sulfamoyl-benzyl ester
CID 10710739
4-(Methoxymethyl)benzene-1-sulfonamide
CID 57678654
2,2,2-Trifluoro-1-phenylethyl tosylcarbamate
CID 2844843
2-Fluoro-5-(methoxymethyl)benzene-1-sulfonamide
CID 83271582
O-ethyl 4-sulfamoylbenzenecarbothioate
CID 312246
2-Fluoro-5-oxiranyl-benzenesulfonamide
CID 10987712
2-(Fluoromethyl)-3-(4-methylsulfonylphenyl)oxirane
CID 13590078

Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide (CID 22095107) is 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide is O=S(=O)(NS(=O)(=O)C(F)(F)F)c1ccc(C2CO2)cc1.
What is the InChIKey of 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is LIJOHBYYUGQJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5S2/c10-9(11,12)20(16,17)13-19(14,15)7-3-1-6(2-4-7)8-5-18-8/h1-4,8,13H,5H2.
What are the key properties of 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide?
4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 331.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 22095107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).