ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

C15H12F4O5S — CID 59590496

IUPACethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2c(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C15H12F4O5S/c1-3-23-14(20)11-7-9-6-8(2)4-5-10(9)13(12(11)16)24-25(21,22)15(17,18)19/h4-7H,3H2,1-2H3
InChIKeyJBXKBPBAKYVOCY-UHFFFAOYSA-N
MW380.32 g/mol
LogP3.69
Rot. Bonds4

About ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate

ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (PubChem CID 59590496) has the molecular formula C15H12F4O5S and a molecular weight of 380.32 g/mol. Its IUPAC name is ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
PubChem CID59590496
Molecular FormulaC15H12F4O5S
Molecular Weight380.32 g/mol
Exact Mass380.03
IUPAC Nameethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C)ccc2c(OS(=O)(=O)C(F)(F)F)c1F
InChIInChI=1S/C15H12F4O5S/c1-3-23-14(20)11-7-9-6-8(2)4-5-10(9)13(12(11)16)24-25(21,22)15(17,18)19/h4-7H,3H2,1-2H3
InChIKeyJBXKBPBAKYVOCY-UHFFFAOYSA-N
XLogP3.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate (CID 59590496) is ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is CCOC(=O)c1cc2cc(C)ccc2c(OS(=O)(=O)C(F)(F)F)c1F.
What is the InChIKey of ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
The InChIKey is JBXKBPBAKYVOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4O5S/c1-3-23-14(20)11-7-9-6-8(2)4-5-10(9)13(12(11)16)24-25(21,22)15(17,18)19/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate?
ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate has a molecular weight of 380.32 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-7-methyl-4-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59590496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).