(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate

C21H23F3O3S — CID 22592611

IUPAC(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC(C)(C)c2c(OS(=O)(=O)C(F)(F)F)cc(-c3ccccc3)cc21
InChIInChI=1S/C21H23F3O3S/c1-19(2)10-11-20(3,4)18-16(19)12-15(14-8-6-5-7-9-14)13-17(18)27-28(25,26)21(22,23)24/h5-9,12-13H,10-11H2,1-4H3
InChIKeySFIOQYHUMQNPQZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.93
Rot. Bonds3

About (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate

(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate (PubChem CID 22592611) has the molecular formula C21H23F3O3S and a molecular weight of 412.47 g/mol. Its IUPAC name is (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate
PubChem CID22592611
Molecular FormulaC21H23F3O3S
Molecular Weight412.47 g/mol
Exact Mass412.13
IUPAC Name(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC(C)(C)c2c(OS(=O)(=O)C(F)(F)F)cc(-c3ccccc3)cc21
InChIInChI=1S/C21H23F3O3S/c1-19(2)10-11-20(3,4)18-16(19)12-15(14-8-6-5-7-9-14)13-17(18)27-28(25,26)21(22,23)24/h5-9,12-13H,10-11H2,1-4H3
InChIKeySFIOQYHUMQNPQZ-UHFFFAOYSA-N
XLogP5.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.93
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 (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The IUPAC name of (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate (CID 22592611) is (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate.
What is the SMILES notation for (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The canonical SMILES for (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate is CC1(C)CCC(C)(C)c2c(OS(=O)(=O)C(F)(F)F)cc(-c3ccccc3)cc21.
What is the InChIKey of (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
The InChIKey is SFIOQYHUMQNPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O3S/c1-19(2)10-11-20(3,4)18-16(19)12-15(14-8-6-5-7-9-14)13-17(18)27-28(25,26)21(22,23)24/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate?
(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate has a molecular weight of 412.47 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-1-yl) trifluoromethanesulfonate is sourced from PubChem (CID 22592611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).