[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate

C27H29F3O5S2 — CID 87492530

IUPAC[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate
SMILESCC1C2CC3CC(C2)CC1(CC(=O)C(Oc1ccc(Sc2ccccc2)cc1)OS(=O)(=O)C(F)(F)F)C3
InChIInChI=1S/C27H29F3O5S2/c1-17-20-12-18-11-19(13-20)15-26(17,14-18)16-24(31)25(35-37(32,33)27(28,29)30)34-21-7-9-23(10-8-21)36-22-5-3-2-4-6-22/h2-10,17-20,25H,11-16H2,1H3
InChIKeyHSPCGJRRHVFGQA-UHFFFAOYSA-N
MW554.65 g/mol
LogP6.83
Rot. Bonds9

About [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate

[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate (PubChem CID 87492530) has the molecular formula C27H29F3O5S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate
PubChem CID87492530
Molecular FormulaC27H29F3O5S2
Molecular Weight554.65 g/mol
Exact Mass554.14
IUPAC Name[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate
SMILESCC1C2CC3CC(C2)CC1(CC(=O)C(Oc1ccc(Sc2ccccc2)cc1)OS(=O)(=O)C(F)(F)F)C3
InChIInChI=1S/C27H29F3O5S2/c1-17-20-12-18-11-19(13-20)15-26(17,14-18)16-24(31)25(35-37(32,33)27(28,29)30)34-21-7-9-23(10-8-21)36-22-5-3-2-4-6-22/h2-10,17-20,25H,11-16H2,1H3
InChIKeyHSPCGJRRHVFGQA-UHFFFAOYSA-N
XLogP6.83
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate (CID 87492530) is [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate is CC1C2CC3CC(C2)CC1(CC(=O)C(Oc1ccc(Sc2ccccc2)cc1)OS(=O)(=O)C(F)(F)F)C3.
What is the InChIKey of [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate?
The InChIKey is HSPCGJRRHVFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3O5S2/c1-17-20-12-18-11-19(13-20)15-26(17,14-18)16-24(31)25(35-37(32,33)27(28,29)30)34-21-7-9-23(10-8-21)36-22-5-3-2-4-6-22/h2-10,17-20,25H,11-16H2,1H3.
What are the key properties of [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate?
[3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate has a molecular weight of 554.65 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-1-adamantyl)-2-oxo-1-(4-phenylsulfanylphenoxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 87492530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).