(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate

C15H18F3IO3S — CID 10766458

IUPAC(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC(C)(C)c2cc(OS(=O)(=O)C(F)(F)F)c(I)cc21
InChIInChI=1S/C15H18F3IO3S/c1-13(2)5-6-14(3,4)10-8-12(11(19)7-9(10)13)22-23(20,21)15(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyQPASYHRRUFNJTC-UHFFFAOYSA-N
MW462.27 g/mol
LogP4.87
Rot. Bonds2

About (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate

(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate (PubChem CID 10766458) has the molecular formula C15H18F3IO3S and a molecular weight of 462.27 g/mol. Its IUPAC name is (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate
PubChem CID10766458
Molecular FormulaC15H18F3IO3S
Molecular Weight462.27 g/mol
Exact Mass462.00
IUPAC Name(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate
SMILESCC1(C)CCC(C)(C)c2cc(OS(=O)(=O)C(F)(F)F)c(I)cc21
InChIInChI=1S/C15H18F3IO3S/c1-13(2)5-6-14(3,4)10-8-12(11(19)7-9(10)13)22-23(20,21)15(16,17)18/h7-8H,5-6H2,1-4H3
InChIKeyQPASYHRRUFNJTC-UHFFFAOYSA-N
XLogP4.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-Naphthyl Trifluoromethanesulfonate
CID 4546341
3,5-Di-tert-butylphenyl trifluoromethanesulfonate
CID 14938656
[(4bS,8aS)-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] trifluoromethanesulfonate
CID 484410
[5,5,8,8-Tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl] trifluoromethanesulfonate
CID 10501390
(4-Butyl-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 134968803
5,6,7,8-Tetrahydronaphthalen-2-yl trifluoromethanesulfonate
CID 11087165
Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester
CID 12193627
[(8R,9S,13S,14S)-13-methyl-3-(trifluoromethylsulfonyloxy)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 14506823
5,6,7,8-Tetrahydronaphthalen-1-yl trifluoromethanesulfonate
CID 13496051
2-Methyl-6-[(trifluoromethanesulfonyl)oxy]-naphthalene
CID 56934021
1-Iodo-7-(trifluoromethylsulfonyloxy)naphthalene
CID 101772716
(3-Trimethylsilyl-5,6,7,8-tetrahydronaphthalen-2-yl) trifluoromethanesulfonate
CID 11703091

Frequently Asked Questions

What is the IUPAC name of (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The IUPAC name of (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate (CID 10766458) is (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate is CC1(C)CCC(C)(C)c2cc(OS(=O)(=O)C(F)(F)F)c(I)cc21.
What is the InChIKey of (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
The InChIKey is QPASYHRRUFNJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3IO3S/c1-13(2)5-6-14(3,4)10-8-12(11(19)7-9(10)13)22-23(20,21)15(16,17)18/h7-8H,5-6H2,1-4H3.
What are the key properties of (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate?
(3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate has a molecular weight of 462.27 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 10766458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).