2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine

C14H12N2O5S — CID 12598047

IUPAC2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine
SMILESCc1ccc(S(=O)(=O)N2OC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N2O5S/c1-10-2-8-13(9-3-10)22(19,20)16-14(21-16)11-4-6-12(7-5-11)15(17)18/h2-9,14H,1H3
InChIKeyKLAUXOCLJNBGFR-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.54
Rot. Bonds4

About 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine

2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine (PubChem CID 12598047) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine
PubChem CID12598047
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine
SMILESCc1ccc(S(=O)(=O)N2OC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N2O5S/c1-10-2-8-13(9-3-10)22(19,20)16-14(21-16)11-4-6-12(7-5-11)15(17)18/h2-9,14H,1H3
InChIKeyKLAUXOCLJNBGFR-UHFFFAOYSA-N
XLogP2.54
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.54
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 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine (CID 12598047) is 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine is Cc1ccc(S(=O)(=O)N2OC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine?
The InChIKey is KLAUXOCLJNBGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c1-10-2-8-13(9-3-10)22(19,20)16-14(21-16)11-4-6-12(7-5-11)15(17)18/h2-9,14H,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine?
2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine has a molecular weight of 320.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine is sourced from PubChem (CID 12598047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).