(2-methylnaphthalen-1-yl) trifluoromethanesulfonate

C12H9F3O3S — CID 18424509

IUPAC(2-methylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H9F3O3S/c1-8-6-7-9-4-2-3-5-10(9)11(8)18-19(16,17)12(13,14)15/h2-7H,1H3
InChIKeyPTPTTZUZKJWSPJ-UHFFFAOYSA-N
MW290.26 g/mol
LogP3.38
Rot. Bonds2

About (2-methylnaphthalen-1-yl) trifluoromethanesulfonate

(2-methylnaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 18424509) has the molecular formula C12H9F3O3S and a molecular weight of 290.26 g/mol. Its IUPAC name is (2-methylnaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-methylnaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID18424509
Molecular FormulaC12H9F3O3S
Molecular Weight290.26 g/mol
Exact Mass290.02
IUPAC Name(2-methylnaphthalen-1-yl) trifluoromethanesulfonate
SMILESCc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H9F3O3S/c1-8-6-7-9-4-2-3-5-10(9)11(8)18-19(16,17)12(13,14)15/h2-7H,1H3
InChIKeyPTPTTZUZKJWSPJ-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2-methylnaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (2-methylnaphthalen-1-yl) trifluoromethanesulfonate (CID 18424509) is (2-methylnaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (2-methylnaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (2-methylnaphthalen-1-yl) trifluoromethanesulfonate is Cc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (2-methylnaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is PTPTTZUZKJWSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3S/c1-8-6-7-9-4-2-3-5-10(9)11(8)18-19(16,17)12(13,14)15/h2-7H,1H3.
What are the key properties of (2-methylnaphthalen-1-yl) trifluoromethanesulfonate?
(2-methylnaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 290.26 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylnaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 18424509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).