2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid

C4H7F4NO7S — CID 86737245

IUPAC2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=[N+]([O-])C(F)(CO)CO
InChIInChI=1S/C3H6FNO4.CHF3O3S/c4-3(1-6,2-7)5(8)9;2-1(3,4)8(5,6)7/h6-7H,1-2H2;(H,5,6,7)
InChIKeyFBWZXEXBYFOGOV-UHFFFAOYSA-N
MW289.16 g/mol
LogP-0.69
Rot. Bonds3

About 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid

2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid (PubChem CID 86737245) has the molecular formula C4H7F4NO7S and a molecular weight of 289.16 g/mol. Its IUPAC name is 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
PubChem CID86737245
Molecular FormulaC4H7F4NO7S
Molecular Weight289.16 g/mol
Exact Mass288.99
IUPAC Name2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=[N+]([O-])C(F)(CO)CO
InChIInChI=1S/C3H6FNO4.CHF3O3S/c4-3(1-6,2-7)5(8)9;2-1(3,4)8(5,6)7/h6-7H,1-2H2;(H,5,6,7)
InChIKeyFBWZXEXBYFOGOV-UHFFFAOYSA-N
XLogP-0.69
TPSA137.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid?
The IUPAC name of 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid (CID 86737245) is 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid?
The canonical SMILES for 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=[N+]([O-])C(F)(CO)CO.
What is the InChIKey of 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid?
The InChIKey is FBWZXEXBYFOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6FNO4.CHF3O3S/c4-3(1-6,2-7)5(8)9;2-1(3,4)8(5,6)7/h6-7H,1-2H2;(H,5,6,7).
What are the key properties of 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid?
2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid has a molecular weight of 289.16 g/mol, XLogP of -0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-nitropropane-1,3-diol;trifluoromethanesulfonic acid is sourced from PubChem (CID 86737245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).