ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate

C13H14F3NO4S — CID 101395251

IUPACethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14F3NO4S/c1-3-21-12(18)10-11(13(14,15)16)17(10)22(19,20)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-,17?/m0/s1
InChIKeyVSRKYHSFJKLBMG-BFNLLXIESA-N
MW337.32 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate

ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 101395251) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID101395251
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Nameethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14F3NO4S/c1-3-21-12(18)10-11(13(14,15)16)17(10)22(19,20)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-,17?/m0/s1
InChIKeyVSRKYHSFJKLBMG-BFNLLXIESA-N
XLogP1.86
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.86
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

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
2-Aziridinecarboxylic acid,1-[(4-methylphenyl)sulfonyl]-2-(trifluoromethyl)-, ethyl ester, (2S)-
CID 76417292
Methyl 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481
(2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylic acid
CID 10105740
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
methyl (2S,3S)-1-(4-methylphenyl)sulfinyl-3-[(E)-pentadec-1-enyl]aziridine-2-carboxylate
CID 5469132
Ethyl (2S)-1-(4-methylbenzene-1-sulfonyl)-2-(trifluoromethyl)aziridine-2-carboxylate
CID 56837208
ethyl (2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonyl-4-oxoazetidine-2-carboxylate
CID 134919861
ethyl (5R)-5-fluoro-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 176439062
N-Tolylsulfonylaziridine-2,2-dicarboxylic acid diethyl ester
CID 582727

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate (CID 101395251) is ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@@H](C(F)(F)F)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is VSRKYHSFJKLBMG-BFNLLXIESA-N. The full InChI is InChI=1S/C13H14F3NO4S/c1-3-21-12(18)10-11(13(14,15)16)17(10)22(19,20)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3/t10-,11-,17?/m0/s1.
What are the key properties of ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate?
ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 101395251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).