methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C14H8F6O8S2 — CID 72545464

IUPACmethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H8F6O8S2/c1-26-12(21)10-5-8-4-9(27-29(22,23)13(15,16)17)3-2-7(8)6-11(10)28-30(24,25)14(18,19)20/h2-6H,1H3
InChIKeyGECTYEGOURBUCG-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.08
Rot. Bonds5

About methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 72545464) has the molecular formula C14H8F6O8S2 and a molecular weight of 482.33 g/mol. Its IUPAC name is methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID72545464
Molecular FormulaC14H8F6O8S2
Molecular Weight482.33 g/mol
Exact Mass481.96
IUPAC Namemethyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H8F6O8S2/c1-26-12(21)10-5-8-4-9(27-29(22,23)13(15,16)17)3-2-7(8)6-11(10)28-30(24,25)14(18,19)20/h2-6H,1H3
InChIKeyGECTYEGOURBUCG-UHFFFAOYSA-N
XLogP3.08
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 72545464) is methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is GECTYEGOURBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6O8S2/c1-26-12(21)10-5-8-4-9(27-29(22,23)13(15,16)17)3-2-7(8)6-11(10)28-30(24,25)14(18,19)20/h2-6H,1H3.
What are the key properties of methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 482.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 72545464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).