[2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C5H4F6N2O10S2 — CID 12683287

IUPAC[2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C5H4F6N2O10S2/c6-4(7,8)24(18,19)22-1-3(12(14)15,13(16)17)2-23-25(20,21)5(9,10)11/h1-2H2
InChIKeySNLUOXGYXOVEJD-UHFFFAOYSA-N
MW430.21 g/mol
LogP-0.03
Rot. Bonds8

About [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 12683287) has the molecular formula C5H4F6N2O10S2 and a molecular weight of 430.21 g/mol. Its IUPAC name is [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID12683287
Molecular FormulaC5H4F6N2O10S2
Molecular Weight430.21 g/mol
Exact Mass429.92
IUPAC Name[2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C5H4F6N2O10S2/c6-4(7,8)24(18,19)22-1-3(12(14)15,13(16)17)2-23-25(20,21)5(9,10)11/h1-2H2
InChIKeySNLUOXGYXOVEJD-UHFFFAOYSA-N
XLogP-0.03
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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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Related Compounds

(3-Hydroxy-2,2-dinitropropyl) trifluoromethanesulfonate
CID 12683288
2-Methyl-2-nitro-1,3-propanediol ditriflate
CID 59393620
[2-Fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683276

Frequently Asked Questions

What is the IUPAC name of [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 12683287) is [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is O=[N+]([O-])C(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is SNLUOXGYXOVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6N2O10S2/c6-4(7,8)24(18,19)22-1-3(12(14)15,13(16)17)2-23-25(20,21)5(9,10)11/h1-2H2.
What are the key properties of [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 430.21 g/mol, XLogP of -0.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 12683287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).