(3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate

C15H15F3O4S — CID 174851303

IUPAC(3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate
SMILESCCc1cc2c(cc1OS(=O)(=O)C(F)(F)F)C(C)(C)C(=O)C=C2
InChIInChI=1S/C15H15F3O4S/c1-4-9-7-10-5-6-13(19)14(2,3)11(10)8-12(9)22-23(20,21)15(16,17)18/h5-8H,4H2,1-3H3
InChIKeyMLZOIURJDJHMGJ-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.35
Rot. Bonds3

About (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate

(3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 174851303) has the molecular formula C15H15F3O4S and a molecular weight of 348.34 g/mol. Its IUPAC name is (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID174851303
Molecular FormulaC15H15F3O4S
Molecular Weight348.34 g/mol
Exact Mass348.06
IUPAC Name(3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate
SMILESCCc1cc2c(cc1OS(=O)(=O)C(F)(F)F)C(C)(C)C(=O)C=C2
InChIInChI=1S/C15H15F3O4S/c1-4-9-7-10-5-6-13(19)14(2,3)11(10)8-12(9)22-23(20,21)15(16,17)18/h5-8H,4H2,1-3H3
InChIKeyMLZOIURJDJHMGJ-UHFFFAOYSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate (CID 174851303) is (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate is CCc1cc2c(cc1OS(=O)(=O)C(F)(F)F)C(C)(C)C(=O)C=C2.
What is the InChIKey of (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is MLZOIURJDJHMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O4S/c1-4-9-7-10-5-6-13(19)14(2,3)11(10)8-12(9)22-23(20,21)15(16,17)18/h5-8H,4H2,1-3H3.
What are the key properties of (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate?
(3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 348.34 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-8,8-dimethyl-7-oxonaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 174851303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).