dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate

C16H10F6O10S2 — CID 129216858

IUPACdimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate
SMILESCOC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)cc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F6O10S2/c1-29-13(23)9-3-7-6-12(32-34(27,28)16(20,21)22)10(14(24)30-2)4-8(7)5-11(9)31-33(25,26)15(17,18)19/h3-6H,1-2H3
InChIKeyWKFSSBSVZCXOMK-UHFFFAOYSA-N
MW540.37 g/mol
LogP2.87
Rot. Bonds6

About dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate

dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate (PubChem CID 129216858) has the molecular formula C16H10F6O10S2 and a molecular weight of 540.37 g/mol. Its IUPAC name is dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate
PubChem CID129216858
Molecular FormulaC16H10F6O10S2
Molecular Weight540.37 g/mol
Exact Mass539.96
IUPAC Namedimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate
SMILESCOC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)cc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H10F6O10S2/c1-29-13(23)9-3-7-6-12(32-34(27,28)16(20,21)22)10(14(24)30-2)4-8(7)5-11(9)31-33(25,26)15(17,18)19/h3-6H,1-2H3
InChIKeyWKFSSBSVZCXOMK-UHFFFAOYSA-N
XLogP2.87
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

Methyl 3-hydroxy-2-naphthoate
CID 70163
Methyl 3-Methoxy-2-naphthoate
CID 296952
Methyl 3,5-dimethoxy-2-naphthoate
CID 1511131
Methyl 3,7-dihydroxy-naphthalene-2-carboxylate
CID 22173744
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3,5-dihydroxy-2-naphthoate
CID 11746080
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
Methyl 1-[2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalene-2-carboxylate
CID 10813815
Methyl 2-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate
CID 44238953
Methyl 3-hydroxy-1-(trifluoromethyl)-9,10-dihydrophenanthrene-2-carboxylate
CID 101576559
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate?
The IUPAC name of dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate (CID 129216858) is dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate?
The canonical SMILES for dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate is COC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)cc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate?
The InChIKey is WKFSSBSVZCXOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6O10S2/c1-29-13(23)9-3-7-6-12(32-34(27,28)16(20,21)22)10(14(24)30-2)4-8(7)5-11(9)31-33(25,26)15(17,18)19/h3-6H,1-2H3.
What are the key properties of dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate?
dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate has a molecular weight of 540.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 129216858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).