6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide

C11H10N2O6S — CID 118710146

IUPAC6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide
SMILESCC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1
InChIInChI=1S/C11H10N2O6S/c1-8-5-11(12-20(16,17)19-8)18-7-9-3-2-4-10(6-9)13(14)15/h2-6H,7H2,1H3
InChIKeyGSNJBZLYQBPNQU-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.69
Rot. Bonds3

About 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide

6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide (PubChem CID 118710146) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide.

Molecular Properties

Compound Name6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide
PubChem CID118710146
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide
SMILESCC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1
InChIInChI=1S/C11H10N2O6S/c1-8-5-11(12-20(16,17)19-8)18-7-9-3-2-4-10(6-9)13(14)15/h2-6H,7H2,1H3
InChIKeyGSNJBZLYQBPNQU-UHFFFAOYSA-N
XLogP1.69
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide?
The IUPAC name of 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide (CID 118710146) is 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide.
What is the SMILES notation for 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide?
The canonical SMILES for 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide is CC1=CC(OCc2cccc([N+](=O)[O-])c2)=NS(=O)(=O)O1.
What is the InChIKey of 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide?
The InChIKey is GSNJBZLYQBPNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c1-8-5-11(12-20(16,17)19-8)18-7-9-3-2-4-10(6-9)13(14)15/h2-6H,7H2,1H3.
What are the key properties of 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide?
6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide has a molecular weight of 298.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide is sourced from PubChem (CID 118710146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).