3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine

C13H9ClN2O5S — CID 135087119

IUPAC3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2OC2c2ccccc2Cl)cc1
InChIInChI=1S/C13H9ClN2O5S/c14-12-4-2-1-3-11(12)13-16(21-13)22(19,20)10-7-5-9(6-8-10)15(17)18/h1-8,13H
InChIKeyHBHBYFQCMXWJQV-UHFFFAOYSA-N
MW340.74 g/mol
LogP2.88
Rot. Bonds4

About 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine

3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine (PubChem CID 135087119) has the molecular formula C13H9ClN2O5S and a molecular weight of 340.74 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine
PubChem CID135087119
Molecular FormulaC13H9ClN2O5S
Molecular Weight340.74 g/mol
Exact Mass339.99
IUPAC Name3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2OC2c2ccccc2Cl)cc1
InChIInChI=1S/C13H9ClN2O5S/c14-12-4-2-1-3-11(12)13-16(21-13)22(19,20)10-7-5-9(6-8-10)15(17)18/h1-8,13H
InChIKeyHBHBYFQCMXWJQV-UHFFFAOYSA-N
XLogP2.88
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine?
The IUPAC name of 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine (CID 135087119) is 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine.
What is the SMILES notation for 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine?
The canonical SMILES for 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine is O=[N+]([O-])c1ccc(S(=O)(=O)N2OC2c2ccccc2Cl)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine?
The InChIKey is HBHBYFQCMXWJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5S/c14-12-4-2-1-3-11(12)13-16(21-13)22(19,20)10-7-5-9(6-8-10)15(17)18/h1-8,13H.
What are the key properties of 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine?
3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine has a molecular weight of 340.74 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-(4-nitrophenyl)sulfonyloxaziridine is sourced from PubChem (CID 135087119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).