[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate

C18H13F3O4S — CID 50942709

IUPAC[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1-c1ccc2c(OS(=O)(=O)C(F)(F)F)cccc2c1
InChIInChI=1S/C18H13F3O4S/c1-24-16-7-3-2-6-14(16)13-9-10-15-12(11-13)5-4-8-17(15)25-26(22,23)18(19,20)21/h2-11H,1H3
InChIKeyXHXLZKVWHZRYCA-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.74
Rot. Bonds4

About [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate

[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 50942709) has the molecular formula C18H13F3O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID50942709
Molecular FormulaC18H13F3O4S
Molecular Weight382.36 g/mol
Exact Mass382.05
IUPAC Name[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESCOc1ccccc1-c1ccc2c(OS(=O)(=O)C(F)(F)F)cccc2c1
InChIInChI=1S/C18H13F3O4S/c1-24-16-7-3-2-6-14(16)13-9-10-15-12(11-13)5-4-8-17(15)25-26(22,23)18(19,20)21/h2-11H,1H3
InChIKeyXHXLZKVWHZRYCA-UHFFFAOYSA-N
XLogP4.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyphenyl)phenyl] trifluoromethanesulfonate;sulfane
CID 130176801
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707
(2,3-dimethoxyphenyl) trifluoromethanesulfonate
CID 22096593
3-(4-naphthalen-1-ylphenyl)naphthalen-1-ol;[3-(4-naphthalen-1-ylphenyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 158449640
(3-methoxy-2-phenylphenyl) trifluoromethanesulfonate
CID 145126504
3-(2-methoxyphenyl)benzoic acid
CID 2759547
(8-methoxyisoquinolin-3-yl) trifluoromethanesulfonate
CID 59636363
acridin-1-yl trifluoromethanesulfonate
CID 56994596
3-methoxynaphthalen-1-ol;(3-methoxynaphthalen-1-yl) trifluoromethanesulfonate
CID 159883888
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 121402381
methyl 2-phenyl-6-(trifluoromethylsulfonyloxy)benzoate
CID 87553896
(3-methoxy-5-nitronaphthalen-2-yl) trifluoromethanesulfonate
CID 21018123

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 50942709) is [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate is COc1ccccc1-c1ccc2c(OS(=O)(=O)C(F)(F)F)cccc2c1.
What is the InChIKey of [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is XHXLZKVWHZRYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O4S/c1-24-16-7-3-2-6-14(16)13-9-10-15-12(11-13)5-4-8-17(15)25-26(22,23)18(19,20)21/h2-11H,1H3.
What are the key properties of [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate?
[6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 382.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxyphenyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 50942709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).