1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine

C10H10F3NO2S — CID 56850864

IUPAC1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2S/c1-7-2-4-8(5-3-7)17(15,16)14-6-9(14)10(11,12)13/h2-5,9H,6H2,1H3
InChIKeyOCDVSJGBBHWGPE-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.93
Rot. Bonds2

About 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine

1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine (PubChem CID 56850864) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
PubChem CID56850864
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2S/c1-7-2-4-8(5-3-7)17(15,16)14-6-9(14)10(11,12)13/h2-5,9H,6H2,1H3
InChIKeyOCDVSJGBBHWGPE-UHFFFAOYSA-N
XLogP1.93
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.93
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-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine (CID 56850864) is 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine is Cc1ccc(S(=O)(=O)N2CC2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
The InChIKey is OCDVSJGBBHWGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c1-7-2-4-8(5-3-7)17(15,16)14-6-9(14)10(11,12)13/h2-5,9H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine?
1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine has a molecular weight of 265.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine is sourced from PubChem (CID 56850864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).