[3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate

C14H6F6O8S2 — CID 138978359

IUPAC[3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=Cc1cc2cc(OS(=O)(=O)C(F)(F)F)c(C=O)cc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H6F6O8S2/c15-13(16,17)29(23,24)27-11-4-8-2-10(6-22)12(3-7(8)1-9(11)5-21)28-30(25,26)14(18,19)20/h1-6H
InChIKeyVDVYGXMEZXTYAH-UHFFFAOYSA-N
MW480.32 g/mol
LogP2.92
Rot. Bonds6

About [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate

[3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 138978359) has the molecular formula C14H6F6O8S2 and a molecular weight of 480.32 g/mol. Its IUPAC name is [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID138978359
Molecular FormulaC14H6F6O8S2
Molecular Weight480.32 g/mol
Exact Mass479.94
IUPAC Name[3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=Cc1cc2cc(OS(=O)(=O)C(F)(F)F)c(C=O)cc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H6F6O8S2/c15-13(16,17)29(23,24)27-11-4-8-2-10(6-22)12(3-7(8)1-9(11)5-21)28-30(25,26)14(18,19)20/h1-6H
InChIKeyVDVYGXMEZXTYAH-UHFFFAOYSA-N
XLogP2.92
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(8-Formyl-7-hydroxynaphthalen-2-yl) trifluoromethanesulfonate
CID 88947013
Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
Bis(trifluoromethanesulfonic acid)9,10-dioxo-9,10-dihydroanthracene-1,2-diyl ester
CID 46196945
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
Anthraquinone triflate
CID 14493642
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
3-Methyl-7,12-dioxo-7,12-dihydrotetraphen-8-yl trifluoromethanesulfonate
CID 44239020
2-Formyl-3,6-dimethylphenyl trifluoromethanesulfonate
CID 89052115
Dimethyl naphthalenedicarboxylate bistriflate
CID 129216858
[4,4'-diformyl-1,1,1',1',6,6'-hexamethyl-5'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[2H-indene]-5-yl] trifluoromethanesulfonate
CID 154708475

Frequently Asked Questions

What is the IUPAC name of [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate (CID 138978359) is [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate is O=Cc1cc2cc(OS(=O)(=O)C(F)(F)F)c(C=O)cc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is VDVYGXMEZXTYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F6O8S2/c15-13(16,17)29(23,24)27-11-4-8-2-10(6-22)12(3-7(8)1-9(11)5-21)28-30(25,26)14(18,19)20/h1-6H.
What are the key properties of [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate?
[3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 480.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,7-diformyl-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 138978359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).