N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide

C13H13NO4S — CID 21141410

IUPACN-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide
SMILESCc1ccc(S(=O)(=O)c2ccccc2[NH+]([O-])O)cc1
InChIInChI=1S/C13H13NO4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9,14-15H,1H3
InChIKeyIVJPSNUWKPQZDU-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.23
Rot. Bonds3

About N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide

N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide (PubChem CID 21141410) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide
PubChem CID21141410
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC NameN-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide
SMILESCc1ccc(S(=O)(=O)c2ccccc2[NH+]([O-])O)cc1
InChIInChI=1S/C13H13NO4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9,14-15H,1H3
InChIKeyIVJPSNUWKPQZDU-UHFFFAOYSA-N
XLogP1.23
TPSA81.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonylphenol
CID 10879464
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
1,2,3-tris-(4-methylphenyl)sulfonylbenzene
CID 18699518
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
2-[2-(carboxymethylamino)phenyl]sulfonyl-N-hydroxybenzeneamine oxide
CID 21141365
[2-(4-methylphenyl)sulfonylphenyl] dihydrogen phosphate
CID 175302905
N-hydroxy-2-phenoxysulfonylbenzeneamine oxide
CID 21117296
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfonylbenzene
CID 25260253

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide?
The IUPAC name of N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide (CID 21141410) is N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide.
What is the SMILES notation for N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide?
The canonical SMILES for N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide is Cc1ccc(S(=O)(=O)c2ccccc2[NH+]([O-])O)cc1.
What is the InChIKey of N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide?
The InChIKey is IVJPSNUWKPQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-10-6-8-11(9-7-10)19(17,18)13-5-3-2-4-12(13)14(15)16/h2-9,14-15H,1H3.
What are the key properties of N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide?
N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide has a molecular weight of 279.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-(4-methylphenyl)sulfonylbenzeneamine oxide is sourced from PubChem (CID 21141410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).