methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C15H11F3O7S — CID 10572576

IUPACmethyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cccc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C15H11F3O7S/c1-8(19)24-13-7-9(14(20)23-2)6-11-10(13)4-3-5-12(11)25-26(21,22)15(16,17)18/h3-7H,1-2H3
InChIKeyDLHUTXJYJCAHES-UHFFFAOYSA-N
MW392.31 g/mol
LogP2.78
Rot. Bonds4

About methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 10572576) has the molecular formula C15H11F3O7S and a molecular weight of 392.31 g/mol. Its IUPAC name is methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID10572576
Molecular FormulaC15H11F3O7S
Molecular Weight392.31 g/mol
Exact Mass392.02
IUPAC Namemethyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(OC(C)=O)c2cccc(OS(=O)(=O)C(F)(F)F)c2c1
InChIInChI=1S/C15H11F3O7S/c1-8(19)24-13-7-9(14(20)23-2)6-11-10(13)4-3-5-12(11)25-26(21,22)15(16,17)18/h3-7H,1-2H3
InChIKeyDLHUTXJYJCAHES-UHFFFAOYSA-N
XLogP2.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 10572576) is methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is COC(=O)c1cc(OC(C)=O)c2cccc(OS(=O)(=O)C(F)(F)F)c2c1.
What is the InChIKey of methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is DLHUTXJYJCAHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O7S/c1-8(19)24-13-7-9(14(20)23-2)6-11-10(13)4-3-5-12(11)25-26(21,22)15(16,17)18/h3-7H,1-2H3.
What are the key properties of methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 392.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 10572576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).