(6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate

C11H8BrF3O3S — CID 130319223

IUPAC(6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2ccc(Br)cc2CC1)C(F)(F)F
InChIInChI=1S/C11H8BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1,3,5-6H,2,4H2
InChIKeyCCUPUGKGYIATKF-UHFFFAOYSA-N
MW357.15 g/mol
LogP3.60
Rot. Bonds2

About (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate

(6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 130319223) has the molecular formula C11H8BrF3O3S and a molecular weight of 357.15 g/mol. Its IUPAC name is (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID130319223
Molecular FormulaC11H8BrF3O3S
Molecular Weight357.15 g/mol
Exact Mass355.93
IUPAC Name(6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1=Cc2ccc(Br)cc2CC1)C(F)(F)F
InChIInChI=1S/C11H8BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1,3,5-6H,2,4H2
InChIKeyCCUPUGKGYIATKF-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 53.60
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 (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate (CID 130319223) is (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(OC1=Cc2ccc(Br)cc2CC1)C(F)(F)F.
What is the InChIKey of (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is CCUPUGKGYIATKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1,3,5-6H,2,4H2.
What are the key properties of (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
(6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 357.15 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,4-dihydronaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130319223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).