[2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate

C18H21F3O4S — CID 152751521

IUPAC[2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H21F3O4S/c1-24-14-2-3-16(25-26(22,23)18(19,20)21)15(7-14)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyNMTSWXUWIQULIB-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.39
Rot. Bonds4

About [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate

[2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 152751521) has the molecular formula C18H21F3O4S and a molecular weight of 390.42 g/mol. Its IUPAC name is [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate
PubChem CID152751521
Molecular FormulaC18H21F3O4S
Molecular Weight390.42 g/mol
Exact Mass390.11
IUPAC Name[2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1ccc(OS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C18H21F3O4S/c1-24-14-2-3-16(25-26(22,23)18(19,20)21)15(7-14)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyNMTSWXUWIQULIB-UHFFFAOYSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[2-Methoxy-5-(2,4,6-trifluoro-3-methoxyphenyl)phenyl]adamantane
CID 162661759
1-[2-Methoxy-5-(3-methoxyphenyl)phenyl]adamantane
CID 162663308
[(6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] trifluoromethanesulfonate
CID 168277951
[3-(1-Adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
CID 138975688
1-(2-Methoxyphenyl)adamantane
CID 10545498
3-Methoxy-17-(trifluoromethylsulfonyloxy)estra-1,3,5(10),16-tetraene
CID 10916719
[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 58589894
2'-Methoxy-2-trifluoromethanesulfonyloxy-1,1'-binaphthalene
CID 71533841
[2-[2-(2,6-Dimethylcyclohexa-1,5-dien-1-yl)ethyl]-4-methoxyphenyl] trifluoromethanesulfonate
CID 10408056
[(5R,11S)-5,11-diethyl-8-methoxy-5,6,11,12-tetrahydrochrysen-2-yl] trifluoromethanesulfonate
CID 15120848
(E)-4-Methyl-2,3,6,7,8,9-hexahydrobenzo[b][1]oxacycloundecin-11-yl trifluoromethanesulfonate
CID 66557278
Methanesulfonic acid, 1,1,1-trifluoro-, (5E)-3,4,7,8,9,10-hexahydro-5-Methyl-2H-1-benzoxacyclododecin-12-yl ester
CID 66557293

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate (CID 152751521) is [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate is COc1ccc(OS(=O)(=O)C(F)(F)F)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is NMTSWXUWIQULIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4S/c1-24-14-2-3-16(25-26(22,23)18(19,20)21)15(7-14)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3.
What are the key properties of [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate?
[2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 390.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-4-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 152751521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).