methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

C11H13NO4S — CID 10445076

IUPACmethyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-3-5-9(6-4-8)17(14,15)12-7-10(12)11(13)16-2/h3-6,10H,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyXVHSPJDUTHOVFO-NUHJPDEHSA-N
MW255.29 g/mol
LogP0.54
Rot. Bonds3

About methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate

methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (PubChem CID 10445076) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
PubChem CID10445076
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Namemethyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H13NO4S/c1-8-3-5-9(6-4-8)17(14,15)12-7-10(12)11(13)16-2/h3-6,10H,7H2,1-2H3/t10-,12?/m0/s1
InChIKeyXVHSPJDUTHOVFO-NUHJPDEHSA-N
XLogP0.54
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.54
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 methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate (CID 10445076) is methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is COC(=O)[C@@H]1CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
The InChIKey is XVHSPJDUTHOVFO-NUHJPDEHSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-8-3-5-9(6-4-8)17(14,15)12-7-10(12)11(13)16-2/h3-6,10H,7H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate?
methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate has a molecular weight of 255.29 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate is sourced from PubChem (CID 10445076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).