[2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C5H4F7NO8S2 — CID 12683276

IUPAC[2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(F)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H4F7NO8S2/c6-3(13(14)15,1-20-22(16,17)4(7,8)9)2-21-23(18,19)5(10,11)12/h1-2H2
InChIKeyKUBFQWCJGOWTFW-UHFFFAOYSA-N
MW403.21 g/mol
LogP0.66
Rot. Bonds7

About [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 12683276) has the molecular formula C5H4F7NO8S2 and a molecular weight of 403.21 g/mol. Its IUPAC name is [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID12683276
Molecular FormulaC5H4F7NO8S2
Molecular Weight403.21 g/mol
Exact Mass402.93
IUPAC Name[2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=[N+]([O-])C(F)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H4F7NO8S2/c6-3(13(14)15,1-20-22(16,17)4(7,8)9)2-21-23(18,19)5(10,11)12/h1-2H2
InChIKeyKUBFQWCJGOWTFW-UHFFFAOYSA-N
XLogP0.66
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', '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

2-Fluoro-2-nitro-1,3-propanediol monotriflate
CID 12683275
[2,2-Dinitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683287
[2-(Hydroxymethyl)-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
CID 12683289
2-Methyl-2-nitro-1,3-propanediol ditriflate
CID 59393620
(2-Fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate
CID 12683281

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 12683276) is [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is O=[N+]([O-])C(F)(COS(=O)(=O)C(F)(F)F)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is KUBFQWCJGOWTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F7NO8S2/c6-3(13(14)15,1-20-22(16,17)4(7,8)9)2-21-23(18,19)5(10,11)12/h1-2H2.
What are the key properties of [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 403.21 g/mol, XLogP of 0.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 12683276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).