1-[2-(trifluoromethyl)phenyl]sulfonylaziridine

C9H8F3NO2S — CID 25034368

IUPAC1-[2-(trifluoromethyl)phenyl]sulfonylaziridine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CC1
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)7-3-1-2-4-8(7)16(14,15)13-5-6-13/h1-4H,5-6H2
InChIKeyOTUSYDMHQGQULT-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.71
Rot. Bonds2

About 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine

1-[2-(trifluoromethyl)phenyl]sulfonylaziridine (PubChem CID 25034368) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine.

Molecular Properties

Compound Name1-[2-(trifluoromethyl)phenyl]sulfonylaziridine
PubChem CID25034368
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name1-[2-(trifluoromethyl)phenyl]sulfonylaziridine
SMILESO=S(=O)(c1ccccc1C(F)(F)F)N1CC1
InChIInChI=1S/C9H8F3NO2S/c10-9(11,12)7-3-1-2-4-8(7)16(14,15)13-5-6-13/h1-4H,5-6H2
InChIKeyOTUSYDMHQGQULT-UHFFFAOYSA-N
XLogP1.71
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine?
The IUPAC name of 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine (CID 25034368) is 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine.
What is the SMILES notation for 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine?
The canonical SMILES for 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine is O=S(=O)(c1ccccc1C(F)(F)F)N1CC1.
What is the InChIKey of 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine?
The InChIKey is OTUSYDMHQGQULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c10-9(11,12)7-3-1-2-4-8(7)16(14,15)13-5-6-13/h1-4H,5-6H2.
What are the key properties of 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine?
1-[2-(trifluoromethyl)phenyl]sulfonylaziridine has a molecular weight of 251.23 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethyl)phenyl]sulfonylaziridine is sourced from PubChem (CID 25034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).