[3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate

C18H20BrF3O4S — CID 162405796

IUPAC[3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)c1Br
InChIInChI=1S/C18H20BrF3O4S/c1-25-15-6-13(26-27(23,24)18(20,21)22)5-14(16(15)19)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyMRGWBVSXEDNEHT-UHFFFAOYSA-N
MW469.32 g/mol
LogP5.15
Rot. Bonds4

About [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate

[3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate (PubChem CID 162405796) has the molecular formula C18H20BrF3O4S and a molecular weight of 469.32 g/mol. Its IUPAC name is [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate
PubChem CID162405796
Molecular FormulaC18H20BrF3O4S
Molecular Weight469.32 g/mol
Exact Mass468.02
IUPAC Name[3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)c1Br
InChIInChI=1S/C18H20BrF3O4S/c1-25-15-6-13(26-27(23,24)18(20,21)22)5-14(16(15)19)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyMRGWBVSXEDNEHT-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 55.15
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

[3-(1-Adamantyl)-4-butyl-5-methoxyphenyl] trifluoromethanesulfonate
CID 138975688
3-(1-Adamantyl)-4-bromo-5-methoxyphenol
CID 67209050
3-(1-Adamantyl)-2-bromo-5-methoxyphenol
CID 150966309
1-(4-Bromo-3,5-dimethoxyphenyl)adamantane
CID 71662253

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate (CID 162405796) is [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)c1Br.
What is the InChIKey of [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate?
The InChIKey is MRGWBVSXEDNEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3O4S/c1-25-15-6-13(26-27(23,24)18(20,21)22)5-14(16(15)19)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate?
[3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate has a molecular weight of 469.32 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantyl)-4-bromo-5-methoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162405796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).