(2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate

C5H7F4NO6S — CID 12683281

IUPAC(2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate
SMILESCOCC(F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C5H7F4NO6S/c1-15-2-4(6,10(11)12)3-16-17(13,14)5(7,8)9/h2-3H2,1H3
InChIKeyMLVUGRMYFJMASF-UHFFFAOYSA-N
MW285.17 g/mol
LogP0.44
Rot. Bonds6

About (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate

(2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate (PubChem CID 12683281) has the molecular formula C5H7F4NO6S and a molecular weight of 285.17 g/mol. Its IUPAC name is (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate
PubChem CID12683281
Molecular FormulaC5H7F4NO6S
Molecular Weight285.17 g/mol
Exact Mass284.99
IUPAC Name(2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate
SMILESCOCC(F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-]
InChIInChI=1S/C5H7F4NO6S/c1-15-2-4(6,10(11)12)3-16-17(13,14)5(7,8)9/h2-3H2,1H3
InChIKeyMLVUGRMYFJMASF-UHFFFAOYSA-N
XLogP0.44
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 50.44
H-Bond Donors ≤ 50
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_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate?
The IUPAC name of (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate (CID 12683281) is (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate.
What is the SMILES notation for (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate?
The canonical SMILES for (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate is COCC(F)(COS(=O)(=O)C(F)(F)F)[N+](=O)[O-].
What is the InChIKey of (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate?
The InChIKey is MLVUGRMYFJMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F4NO6S/c1-15-2-4(6,10(11)12)3-16-17(13,14)5(7,8)9/h2-3H2,1H3.
What are the key properties of (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate?
(2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate has a molecular weight of 285.17 g/mol, XLogP of 0.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methoxy-2-nitropropyl) trifluoromethanesulfonate is sourced from PubChem (CID 12683281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).