diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate

C15H19NO6S — CID 101468736

IUPACdiethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C15H19NO6S/c1-4-21-13(17)15(14(18)22-5-2)12(16(15)23(3,19)20)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3
InChIKeyVRAFRSQMCWXHSL-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.87
Rot. Bonds6

About diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate

diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate (PubChem CID 101468736) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate
PubChem CID101468736
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Namediethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)N1S(C)(=O)=O
InChIInChI=1S/C15H19NO6S/c1-4-21-13(17)15(14(18)22-5-2)12(16(15)23(3,19)20)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3
InChIKeyVRAFRSQMCWXHSL-UHFFFAOYSA-N
XLogP0.87
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 134884004
CID 134884004
CID 138967364
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CID 10914941
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CID 10587508
CID 10587508
CID 10831120
CID 10831120
CID 10904086
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CID 10958900
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CID 21861490
CID 21861490

Frequently Asked Questions

What is the IUPAC name of diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate (CID 101468736) is diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)N1S(C)(=O)=O.
What is the InChIKey of diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate?
The InChIKey is VRAFRSQMCWXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-4-21-13(17)15(14(18)22-5-2)12(16(15)23(3,19)20)11-9-7-6-8-10-11/h6-10,12H,4-5H2,1-3H3.
What are the key properties of diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate?
diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate has a molecular weight of 341.39 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-methylsulfonyl-3-phenylaziridine-2,2-dicarboxylate is sourced from PubChem (CID 101468736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).