3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate

C23H19F3O6S — CID 159883888

IUPAC3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1cc(O)c2ccccc2c1.COc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1
InChIInChI=1S/C12H9F3O4S.C11H10O2/c1-18-9-6-8-4-2-3-5-10(8)11(7-9)19-20(16,17)12(13,14)15;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3;2-7,12H,1H3
InChIKeyNTWPQXUBSUQSPT-UHFFFAOYSA-N
MW480.46 g/mol
LogP5.63
Rot. Bonds4

About 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate

3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 159883888) has the molecular formula C23H19F3O6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID159883888
Molecular FormulaC23H19F3O6S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
SMILESCOc1cc(O)c2ccccc2c1.COc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1
InChIInChI=1S/C12H9F3O4S.C11H10O2/c1-18-9-6-8-4-2-3-5-10(8)11(7-9)19-20(16,17)12(13,14)15;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3;2-7,12H,1H3
InChIKeyNTWPQXUBSUQSPT-UHFFFAOYSA-N
XLogP5.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 55.63
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 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate (CID 159883888) is 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate is COc1cc(O)c2ccccc2c1.COc1cc(OS(=O)(=O)C(F)(F)F)c2ccccc2c1.
What is the InChIKey of 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is NTWPQXUBSUQSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4S.C11H10O2/c1-18-9-6-8-4-2-3-5-10(8)11(7-9)19-20(16,17)12(13,14)15;1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3;2-7,12H,1H3.
What are the key properties of 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate?
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 480.46 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 159883888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).