[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate

C16H18F6O3S — CID 10501390

IUPAC[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C16H18F6O3S/c1-13(2)5-6-14(3,4)10-8-12(25-26(23,24)16(20,21)22)11(7-9(10)13)15(17,18)19/h7-8H,5-6H2,1-4H3
InChIKeyCFJPEPMPQCKBCF-UHFFFAOYSA-N
MW404.37 g/mol
LogP5.28
Rot. Bonds2

About [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate

[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10501390) has the molecular formula C16H18F6O3S and a molecular weight of 404.37 g/mol. Its IUPAC name is [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10501390
Molecular FormulaC16H18F6O3S
Molecular Weight404.37 g/mol
Exact Mass404.09
IUPAC Name[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC1(C)CCC(C)(C)c2cc(C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C16H18F6O3S/c1-13(2)5-6-14(3,4)10-8-12(25-26(23,24)16(20,21)22)11(7-9(10)13)15(17,18)19/h7-8H,5-6H2,1-4H3
InChIKeyCFJPEPMPQCKBCF-UHFFFAOYSA-N
XLogP5.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.37
LogP ≤ 55.28
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

6-(4-Tert-butylphenyl)-1,2lambda6-benzoxathiine 2,2-dioxide
CID 118729382
5,6,7,8-Tetrahydro-3-hydroxy-5,5,8,8-tetramethyl-2-naphthyl ethanethione
CID 135965991
3,5-Di-tert-butylphenyl trifluoromethanesulfonate
CID 14938656
[(8S,9S,13R,14S,17R)-17-(2,2-difluoroethyl)-2-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
CID 53363464
[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
CID 484410
(2,3,6-Trimethylphenyl) trifluoromethanesulfonate
CID 11129299
Phenanthren-9-yl trifluoromethanesulfonate
CID 14174947
Anthracene-2,6-diyl Bis(trifluoromethanesulfonate)
CID 57587335
(3-Iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate
CID 10766458
[3,5-Dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
(4-Butyl-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 134968803
[1-[2-(Trifluoromethylsulfonyloxy)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 10940685

Frequently Asked Questions

What is the IUPAC name of [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate (CID 10501390) is [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate is CC1(C)CCC(C)(C)c2cc(C(F)(F)F)c(OS(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is CFJPEPMPQCKBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6O3S/c1-13(2)5-6-14(3,4)10-8-12(25-26(23,24)16(20,21)22)11(7-9(10)13)15(17,18)19/h7-8H,5-6H2,1-4H3.
What are the key properties of [5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate?
[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 404.37 g/mol, XLogP of 5.28, 2 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-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10501390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).