methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate

C11H10F3NO4S — CID 166643474

IUPACmethyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO4S/c1-19-10(16)9-6-15(9)20(17,18)8-4-2-7(3-5-8)11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyFTEDZTIAKBCVLX-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.25
Rot. Bonds3

About methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate

methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate (PubChem CID 166643474) has the molecular formula C11H10F3NO4S and a molecular weight of 309.27 g/mol. Its IUPAC name is methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
PubChem CID166643474
Molecular FormulaC11H10F3NO4S
Molecular Weight309.27 g/mol
Exact Mass309.03
IUPAC Namemethyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate
SMILESCOC(=O)C1CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10F3NO4S/c1-19-10(16)9-6-15(9)20(17,18)8-4-2-7(3-5-8)11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyFTEDZTIAKBCVLX-UHFFFAOYSA-N
XLogP1.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-propan-2-ylphenyl)sulfonylaziridine-2-carboxylate
CID 166643397
methyl 5-[4-(trifluoromethyl)phenyl]sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylate
CID 90565495
methyl 1-(4-dodecylphenyl)sulfonylaziridine-2-carboxylate
CID 167345324
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 121143025
methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate
CID 138664986
methyl (2R,4S)-1-(4-methoxyphenyl)sulfonyl-4-(methylamino)pyrrolidine-2-carboxylate
CID 10782506
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate (CID 166643474) is methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate is COC(=O)C1CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate?
The InChIKey is FTEDZTIAKBCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4S/c1-19-10(16)9-6-15(9)20(17,18)8-4-2-7(3-5-8)11(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate?
methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate has a molecular weight of 309.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(trifluoromethyl)phenyl]sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 166643474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).