methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate

C18H14F3NO5S — CID 175661038

IUPACmethyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3)n1
InChIInChI=1S/C18H14F3NO5S/c1-26-17(23)15-6-3-5-14(22-15)12-9-8-11-4-2-7-16(13(11)10-12)27-28(24,25)18(19,20)21/h3,5-10H,2,4H2,1H3
InChIKeyDGIRSLBEMAVWHY-UHFFFAOYSA-N
MW413.37 g/mol
LogP3.69
Rot. Bonds4

About methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate

methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate (PubChem CID 175661038) has the molecular formula C18H14F3NO5S and a molecular weight of 413.37 g/mol. Its IUPAC name is methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate
PubChem CID175661038
Molecular FormulaC18H14F3NO5S
Molecular Weight413.37 g/mol
Exact Mass413.05
IUPAC Namemethyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3)n1
InChIInChI=1S/C18H14F3NO5S/c1-26-17(23)15-6-3-5-14(22-15)12-9-8-11-4-2-7-16(13(11)10-12)27-28(24,25)18(19,20)21/h3,5-10H,2,4H2,1H3
InChIKeyDGIRSLBEMAVWHY-UHFFFAOYSA-N
XLogP3.69
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
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 methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate (CID 175661038) is methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2ccc3c(c2)C(OS(=O)(=O)C(F)(F)F)=CCC3)n1.
What is the InChIKey of methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate?
The InChIKey is DGIRSLBEMAVWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO5S/c1-26-17(23)15-6-3-5-14(22-15)12-9-8-11-4-2-7-16(13(11)10-12)27-28(24,25)18(19,20)21/h3,5-10H,2,4H2,1H3.
What are the key properties of methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate?
methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate has a molecular weight of 413.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[8-(trifluoromethylsulfonyloxy)-5,6-dihydronaphthalen-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 175661038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).