(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

C11H7F5O3S — CID 156859213

IUPAC(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2cc(F)cc(F)c21)C(F)(F)F
InChIInChI=1S/C11H7F5O3S/c12-7-4-6-2-1-3-9(10(6)8(13)5-7)19-20(17,18)11(14,15)16/h3-5H,1-2H2
InChIKeyFGMBLHJRWAXZQZ-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.12
Rot. Bonds2

About (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate

(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 156859213) has the molecular formula C11H7F5O3S and a molecular weight of 314.23 g/mol. Its IUPAC name is (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID156859213
Molecular FormulaC11H7F5O3S
Molecular Weight314.23 g/mol
Exact Mass314.00
IUPAC Name(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=CCCc2cc(F)cc(F)c21)C(F)(F)F
InChIInChI=1S/C11H7F5O3S/c12-7-4-6-2-1-3-9(10(6)8(13)5-7)19-20(17,18)11(14,15)16/h3-5H,1-2H2
InChIKeyFGMBLHJRWAXZQZ-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.12
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'}

Analyze (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate (CID 156859213) is (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is O=S(=O)(OC1=CCCc2cc(F)cc(F)c21)C(F)(F)F.
What is the InChIKey of (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is FGMBLHJRWAXZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5O3S/c12-7-4-6-2-1-3-9(10(6)8(13)5-7)19-20(17,18)11(14,15)16/h3-5H,1-2H2.
What are the key properties of (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
(6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 314.23 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-difluoro-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 156859213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).