(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate

C12H7F5O3S — CID 58151902

IUPAC(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2ccc(F)c(F)c12
InChIInChI=1S/C12H7F5O3S/c1-6-9(20-21(18,19)12(15,16)17)5-3-7-2-4-8(13)11(14)10(6)7/h2-5H,1H3
InChIKeyUBMAWJLFPAFUOY-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.65
Rot. Bonds2

About (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate

(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 58151902) has the molecular formula C12H7F5O3S and a molecular weight of 326.24 g/mol. Its IUPAC name is (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID58151902
Molecular FormulaC12H7F5O3S
Molecular Weight326.24 g/mol
Exact Mass326.00
IUPAC Name(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2ccc(F)c(F)c12
InChIInChI=1S/C12H7F5O3S/c1-6-9(20-21(18,19)12(15,16)17)5-3-7-2-4-8(13)11(14)10(6)7/h2-5H,1H3
InChIKeyUBMAWJLFPAFUOY-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.65
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 (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate (CID 58151902) is (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2ccc(F)c(F)c12.
What is the InChIKey of (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is UBMAWJLFPAFUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5O3S/c1-6-9(20-21(18,19)12(15,16)17)5-3-7-2-4-8(13)11(14)10(6)7/h2-5H,1H3.
What are the key properties of (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate?
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 326.24 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 58151902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).