aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate

C18H20AlF3O3S — CID 11406916

IUPACaluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILES[Al+3].[CH3-].[CH3-].[H]/[C-]=C(/C)CCc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3O3S.2CH3.Al/c1-11(2)7-8-13-10-9-12-5-3-4-6-14(12)15(13)22-23(20,21)16(17,18)19;;;/h1,3-6,9-10H,7-8H2,2H3;2*1H3;/q3*-1;+3
InChIKeyRCYFATZWMYEWMD-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.90
Rot. Bonds5

About aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate

aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 11406916) has the molecular formula C18H20AlF3O3S and a molecular weight of 400.40 g/mol. Its IUPAC name is aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Namealuminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID11406916
Molecular FormulaC18H20AlF3O3S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Namealuminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILES[Al+3].[CH3-].[CH3-].[H]/[C-]=C(/C)CCc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H14F3O3S.2CH3.Al/c1-11(2)7-8-13-10-9-12-5-3-4-6-14(12)15(13)22-23(20,21)16(17,18)19;;;/h1,3-6,9-10H,7-8H2,2H3;2*1H3;/q3*-1;+3
InChIKeyRCYFATZWMYEWMD-UHFFFAOYSA-N
XLogP4.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 10664295
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
3-(1-methoxynaphthalen-2-yl)-1-phenylpropan-1-one
CID 14472243
[3-(2-phenylsulfanylethyl)-2-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 11060281
azane;4-naphthalen-1-ylbutan-2-one;osmium(2+);bis(trifluoromethanesulfonate)
CID 11767886
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(10-chloroanthracen-9-yl) trifluoromethanesulfonate
CID 118536165
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
[3,5-dimethyl-2-(2-methylnaphthalen-1-yl)phenyl] trifluoromethanesulfonate
CID 23243239
(6-anthracen-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 142743975

Frequently Asked Questions

What is the IUPAC name of aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 11406916) is aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate is [Al+3].[CH3-].[CH3-].[H]/[C-]=C(/C)CCc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is RCYFATZWMYEWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3O3S.2CH3.Al/c1-11(2)7-8-13-10-9-12-5-3-4-6-14(12)15(13)22-23(20,21)16(17,18)19;;;/h1,3-6,9-10H,7-8H2,2H3;2*1H3;/q3*-1;+3.
What are the key properties of aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate?
aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 400.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11406916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).