2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine

C10H11F2NO2S — CID 122228942

IUPAC2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(F)F)cc1
InChIInChI=1S/C10H11F2NO2S/c1-7-2-4-8(5-3-7)16(14,15)13-6-9(13)10(11)12/h2-5,9-10H,6H2,1H3
InChIKeyKOCADDVQFZARNX-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.63
Rot. Bonds3

About 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine

2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine (PubChem CID 122228942) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine
PubChem CID122228942
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC Name2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(F)F)cc1
InChIInChI=1S/C10H11F2NO2S/c1-7-2-4-8(5-3-7)16(14,15)13-6-9(13)10(11)12/h2-5,9-10H,6H2,1H3
InChIKeyKOCADDVQFZARNX-UHFFFAOYSA-N
XLogP1.63
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.63
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 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine?
The IUPAC name of 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine (CID 122228942) is 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine.
What is the SMILES notation for 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine?
The canonical SMILES for 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine is Cc1ccc(S(=O)(=O)N2CC2C(F)F)cc1.
What is the InChIKey of 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine?
The InChIKey is KOCADDVQFZARNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c1-7-2-4-8(5-3-7)16(14,15)13-6-9(13)10(11)12/h2-5,9-10H,6H2,1H3.
What are the key properties of 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine?
2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine has a molecular weight of 247.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-(4-methylphenyl)sulfonylaziridine is sourced from PubChem (CID 122228942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).