(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate

C19H18BrF3O3S — CID 163441852

IUPAC(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate
SMILESCC1(C)CC(C)(c2ccccc2)c2cc(Br)c(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C19H18BrF3O3S/c1-17(2)11-18(3,12-7-5-4-6-8-12)14-9-15(20)16(10-13(14)17)26-27(24,25)19(21,22)23/h4-10H,11H2,1-3H3
InChIKeyAZFXGWLBELZGKF-UHFFFAOYSA-N
MW463.32 g/mol
LogP5.66
Rot. Bonds3

About (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate

(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate (PubChem CID 163441852) has the molecular formula C19H18BrF3O3S and a molecular weight of 463.32 g/mol. Its IUPAC name is (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate
PubChem CID163441852
Molecular FormulaC19H18BrF3O3S
Molecular Weight463.32 g/mol
Exact Mass462.01
IUPAC Name(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate
SMILESCC1(C)CC(C)(c2ccccc2)c2cc(Br)c(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C19H18BrF3O3S/c1-17(2)11-18(3,12-7-5-4-6-8-12)14-9-15(20)16(10-13(14)17)26-27(24,25)19(21,22)23/h4-10H,11H2,1-3H3
InChIKeyAZFXGWLBELZGKF-UHFFFAOYSA-N
XLogP5.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.32
LogP ≤ 55.66
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-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate (CID 163441852) is (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate is CC1(C)CC(C)(c2ccccc2)c2cc(Br)c(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate?
The InChIKey is AZFXGWLBELZGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3O3S/c1-17(2)11-18(3,12-7-5-4-6-8-12)14-9-15(20)16(10-13(14)17)26-27(24,25)19(21,22)23/h4-10H,11H2,1-3H3.
What are the key properties of (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate?
(6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate has a molecular weight of 463.32 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,3,3-trimethyl-1-phenyl-2H-inden-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 163441852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).