2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine

C13H10N2O5S — CID 11438187

IUPAC2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine
SMILESO=[N+]([O-])c1cccc(C2ON2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H10N2O5S/c16-14(17)11-6-4-5-10(9-11)13-15(20-13)21(18,19)12-7-2-1-3-8-12/h1-9,13H
InChIKeyIQRIFUGXKOBTNH-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.23
Rot. Bonds4

About 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine

2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine (PubChem CID 11438187) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine
PubChem CID11438187
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine
SMILESO=[N+]([O-])c1cccc(C2ON2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C13H10N2O5S/c16-14(17)11-6-4-5-10(9-11)13-15(20-13)21(18,19)12-7-2-1-3-8-12/h1-9,13H
InChIKeyIQRIFUGXKOBTNH-UHFFFAOYSA-N
XLogP2.23
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.23
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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Related Compounds

Benzenemethanol, 4-nitro-, 4-methylbenzenesulfonate (ester)
CID 20519
2-(hydroxymethyl)-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 76325452
(3-Nitrophenyl)methyl 2-[(phenylsulfonyl)amino]acetate
CID 1310371
3-(3-Nitro-benzyloxy)-benzo[d]isothiazole 1,1-dioxide
CID 568612
2-Nitrobenzyl tosylate
CID 561663
Oxaziridine, 3-(4-nitrophenyl)-2-(phenylsulfonyl)-
CID 10979685
(3R)-2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)oxaziridine
CID 12598048
N-(Benzyloxy)-2-nitrobenzenesulfonamide
CID 9839578
1-(3-Nitrophenyl)ethyl 4-methylbenzene-1-sulfonate
CID 11782213
Benzyl 4-nitrobenzene-1-sulfonate
CID 15112947
4Nitrobenzyl p-styrenesulfonate
CID 22886383
N-(Benzyloxy)-4-nitrobenzenesulfonamide
CID 60681451

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine?
The IUPAC name of 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine (CID 11438187) is 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine?
The canonical SMILES for 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine is O=[N+]([O-])c1cccc(C2ON2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine?
The InChIKey is IQRIFUGXKOBTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c16-14(17)11-6-4-5-10(9-11)13-15(20-13)21(18,19)12-7-2-1-3-8-12/h1-9,13H.
What are the key properties of 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine?
2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine has a molecular weight of 306.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(3-nitrophenyl)oxaziridine is sourced from PubChem (CID 11438187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).