benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate

C18H16F3NO4S — CID 134918641

IUPACbenzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c1-13-7-9-15(10-8-13)27(24,25)22-12-17(22,18(19,20)21)16(23)26-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t17-,22?/m0/s1
InChIKeyIAFVVURQWIRNDO-LBOXEOMUSA-N
MW399.39 g/mol
LogP3.04
Rot. Bonds5

About benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate

benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 134918641) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID134918641
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Namebenzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@]2(C(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c1-13-7-9-15(10-8-13)27(24,25)22-12-17(22,18(19,20)21)16(23)26-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t17-,22?/m0/s1
InChIKeyIAFVVURQWIRNDO-LBOXEOMUSA-N
XLogP3.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate (CID 134918641) is benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@]2(C(=O)OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is IAFVVURQWIRNDO-LBOXEOMUSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-13-7-9-15(10-8-13)27(24,25)22-12-17(22,18(19,20)21)16(23)26-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3/t17-,22?/m0/s1.
What are the key properties of benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate?
benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 134918641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).