[3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate

C12H10F6N2O8S2 — CID 86756629

IUPAC[3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1c(OS(=O)(=O)C(F)(F)F)nc2c(c1OS(=O)(=O)C(F)(F)F)CCCCC2
InChIInChI=1S/C12H10F6N2O8S2/c13-11(14,15)29(23,24)27-9-6-4-2-1-3-5-7(6)19-10(8(9)20(21)22)28-30(25,26)12(16,17)18/h1-5H2
InChIKeyUCEZGDFUFLVFPJ-UHFFFAOYSA-N
MW488.34 g/mol
LogP2.72
Rot. Bonds5

About [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate

[3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate (PubChem CID 86756629) has the molecular formula C12H10F6N2O8S2 and a molecular weight of 488.34 g/mol. Its IUPAC name is [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate
PubChem CID86756629
Molecular FormulaC12H10F6N2O8S2
Molecular Weight488.34 g/mol
Exact Mass487.98
IUPAC Name[3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate
SMILESO=[N+]([O-])c1c(OS(=O)(=O)C(F)(F)F)nc2c(c1OS(=O)(=O)C(F)(F)F)CCCCC2
InChIInChI=1S/C12H10F6N2O8S2/c13-11(14,15)29(23,24)27-9-6-4-2-1-3-5-7(6)19-10(8(9)20(21)22)28-30(25,26)12(16,17)18/h1-5H2
InChIKeyUCEZGDFUFLVFPJ-UHFFFAOYSA-N
XLogP2.72
TPSA142.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.34
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate?
The IUPAC name of [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate (CID 86756629) is [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate is O=[N+]([O-])c1c(OS(=O)(=O)C(F)(F)F)nc2c(c1OS(=O)(=O)C(F)(F)F)CCCCC2.
What is the InChIKey of [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate?
The InChIKey is UCEZGDFUFLVFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N2O8S2/c13-11(14,15)29(23,24)27-9-6-4-2-1-3-5-7(6)19-10(8(9)20(21)22)28-30(25,26)12(16,17)18/h1-5H2.
What are the key properties of [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate?
[3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate has a molecular weight of 488.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-2-(trifluoromethylsulfonyloxy)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86756629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).