ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C18H18FNO4S — CID 88865349

IUPACethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18FNO4S/c1-3-24-18(21)17-16(13-6-8-14(19)9-7-13)20(17)25(22,23)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3
InChIKeyXLVXPHLQSZUKFH-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.81
Rot. Bonds5

About ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 88865349) has the molecular formula C18H18FNO4S and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID88865349
Molecular FormulaC18H18FNO4S
Molecular Weight363.41 g/mol
Exact Mass363.09
IUPAC Nameethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18FNO4S/c1-3-24-18(21)17-16(13-6-8-14(19)9-7-13)20(17)25(22,23)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3
InChIKeyXLVXPHLQSZUKFH-UHFFFAOYSA-N
XLogP2.81
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.81
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 ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 88865349) is ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is CCOC(=O)C1C(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is XLVXPHLQSZUKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4S/c1-3-24-18(21)17-16(13-6-8-14(19)9-7-13)20(17)25(22,23)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 88865349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).