(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate

C11H10BrF3O3S — CID 102621487

IUPAC(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCc2cc(Br)ccc2C1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1,3,5,10H,2,4,6H2
InChIKeyBCUUHVSTIQOIAB-UHFFFAOYSA-N
MW359.16 g/mol
LogP3.17
Rot. Bonds2

About (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate

(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 102621487) has the molecular formula C11H10BrF3O3S and a molecular weight of 359.16 g/mol. Its IUPAC name is (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID102621487
Molecular FormulaC11H10BrF3O3S
Molecular Weight359.16 g/mol
Exact Mass357.95
IUPAC Name(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCc2cc(Br)ccc2C1)C(F)(F)F
InChIInChI=1S/C11H10BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1,3,5,10H,2,4,6H2
InChIKeyBCUUHVSTIQOIAB-UHFFFAOYSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.17
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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Related Compounds

2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-fluoroacetic acid
CID 81358599
(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)oxy-tert-butyl-dimethylsilane
CID 23377895
6-bromo-N-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 82711572
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hydroxybutanoic acid
CID 79303036
(5-bromo-2,3-dihydro-1H-inden-2-yl) 4-chlorobenzenesulfonate
CID 15637819
3-[(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl)amino]propanoic acid
CID 63627449
N-[(2R)-6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 10065196
7-bromo-1,2,3,4-tetrahydronaphthalen-2-ol
CID 105484321
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614
2-methoxy-6-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 163458109
ethyl 6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22002835
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate (CID 102621487) is (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate is O=S(=O)(OC1CCc2cc(Br)ccc2C1)C(F)(F)F.
What is the InChIKey of (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is BCUUHVSTIQOIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3S/c12-9-3-1-8-6-10(4-2-7(8)5-9)18-19(16,17)11(13,14)15/h1,3,5,10H,2,4,6H2.
What are the key properties of (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate?
(6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 359.16 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,2,3,4-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 102621487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).