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

C6H7F6NO8S2 — CID 59393620

IUPAC[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H7F6NO8S2/c1-4(13(14)15,2-20-22(16,17)5(7,8)9)3-21-23(18,19)6(10,11)12/h2-3H2,1H3
InChIKeyVYFDKXGLIWSRLY-UHFFFAOYSA-N
MW399.24 g/mol
LogP0.75
Rot. Bonds7

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

[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 59393620) has the molecular formula C6H7F6NO8S2 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID59393620
Molecular FormulaC6H7F6NO8S2
Molecular Weight399.24 g/mol
Exact Mass398.95
IUPAC Name[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESCC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C6H7F6NO8S2/c1-4(13(14)15,2-20-22(16,17)5(7,8)9)3-21-23(18,19)6(10,11)12/h2-3H2,1H3
InChIKeyVYFDKXGLIWSRLY-UHFFFAOYSA-N
XLogP0.75
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 59393620) is [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is CC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is VYFDKXGLIWSRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6NO8S2/c1-4(13(14)15,2-20-22(16,17)5(7,8)9)3-21-23(18,19)6(10,11)12/h2-3H2,1H3.
What are the key properties of [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 399.24 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-nitro-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 59393620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).