2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate

C15H13F5O6S — CID 86589678

IUPAC2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(O)c(F)c1.COc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H6F4O4S.C7H7FO2/c1-15-5-2-3-7(6(9)4-5)16-17(13,14)8(10,11)12;1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3;2-4,9H,1H3
InChIKeyNKFUGILLRDPWKI-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.60
Rot. Bonds4

About 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate

2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate (PubChem CID 86589678) has the molecular formula C15H13F5O6S and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
PubChem CID86589678
Molecular FormulaC15H13F5O6S
Molecular Weight416.32 g/mol
Exact Mass416.04
IUPAC Name2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate
SMILESCOc1ccc(O)c(F)c1.COc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1
InChIInChI=1S/C8H6F4O4S.C7H7FO2/c1-15-5-2-3-7(6(9)4-5)16-17(13,14)8(10,11)12;1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3;2-4,9H,1H3
InChIKeyNKFUGILLRDPWKI-UHFFFAOYSA-N
XLogP3.60
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate?
The IUPAC name of 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate (CID 86589678) is 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate.
What is the SMILES notation for 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate?
The canonical SMILES for 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate is COc1ccc(O)c(F)c1.COc1ccc(OS(=O)(=O)C(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate?
The InChIKey is NKFUGILLRDPWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4O4S.C7H7FO2/c1-15-5-2-3-7(6(9)4-5)16-17(13,14)8(10,11)12;1-10-5-2-3-7(9)6(8)4-5/h2-4H,1H3;2-4,9H,1H3.
What are the key properties of 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate?
2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate has a molecular weight of 416.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxyphenol;(2-fluoro-4-methoxyphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86589678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).