1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine

C12H14F3NO2S — CID 155605857

IUPAC1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(C)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-8-3-5-10(6-4-8)19(17,18)16-7-11(16)9(2)12(13,14)15/h3-6,9,11H,7H2,1-2H3
InChIKeyJFCFNRCGUXEERQ-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.57
Rot. Bonds3

About 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine

1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine (PubChem CID 155605857) has the molecular formula C12H14F3NO2S and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
PubChem CID155605857
Molecular FormulaC12H14F3NO2S
Molecular Weight293.31 g/mol
Exact Mass293.07
IUPAC Name1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine
SMILESCc1ccc(S(=O)(=O)N2CC2C(C)C(F)(F)F)cc1
InChIInChI=1S/C12H14F3NO2S/c1-8-3-5-10(6-4-8)19(17,18)16-7-11(16)9(2)12(13,14)15/h3-6,9,11H,7H2,1-2H3
InChIKeyJFCFNRCGUXEERQ-UHFFFAOYSA-N
XLogP2.57
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.57
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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Related Compounds

(2R)-2-[(2S)-butan-2-yl]-1-(4-methylphenyl)sulfonylaziridine
CID 59088200
(2S)-1-(4-methylphenyl)sulfonyl-2-[(1R,2R)-2-[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]-1,2-di(propan-2-yloxy)ethyl]aziridine
CID 102287943
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
(2S,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,5-bis(2-methylpropyl)piperazine
CID 162409644
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-(2-iodopropan-2-yl)-1-(4-methylphenyl)sulfonylaziridine
CID 10690177
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
CID 7355228
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-(4-methylphenyl)sulfonylaziridine-2-carbonitrile
CID 10799049
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine (CID 155605857) is 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine is Cc1ccc(S(=O)(=O)N2CC2C(C)C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine?
The InChIKey is JFCFNRCGUXEERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2S/c1-8-3-5-10(6-4-8)19(17,18)16-7-11(16)9(2)12(13,14)15/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine?
1-(4-methylphenyl)sulfonyl-2-(1,1,1-trifluoropropan-2-yl)aziridine has a molecular weight of 293.31 g/mol, XLogP of 2.57, 3 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-(1,1,1-trifluoropropan-2-yl)aziridine is sourced from PubChem (CID 155605857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).