methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate

C29H27F3O5S — CID 22000316

IUPACmethyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1
InChIInChI=1S/C29H27F3O5S/c1-36-27(33)21-4-2-20(3-5-21)22-6-7-23-13-26(37-38(34,35)29(30,31)32)25(12-24(23)11-22)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3
InChIKeyZBYPHHLXHLINKR-UHFFFAOYSA-N
MW544.59 g/mol
LogP6.99
Rot. Bonds5

About methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate

methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate (PubChem CID 22000316) has the molecular formula C29H27F3O5S and a molecular weight of 544.59 g/mol. Its IUPAC name is methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate
PubChem CID22000316
Molecular FormulaC29H27F3O5S
Molecular Weight544.59 g/mol
Exact Mass544.15
IUPAC Namemethyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1
InChIInChI=1S/C29H27F3O5S/c1-36-27(33)21-4-2-20(3-5-21)22-6-7-23-13-26(37-38(34,35)29(30,31)32)25(12-24(23)11-22)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3
InChIKeyZBYPHHLXHLINKR-UHFFFAOYSA-N
XLogP6.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.59
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
The IUPAC name of methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate (CID 22000316) is methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
The canonical SMILES for methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1.
What is the InChIKey of methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
The InChIKey is ZBYPHHLXHLINKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3O5S/c1-36-27(33)21-4-2-20(3-5-21)22-6-7-23-13-26(37-38(34,35)29(30,31)32)25(12-24(23)11-22)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3.
What are the key properties of methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate has a molecular weight of 544.59 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(1-adamantyl)-6-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate is sourced from PubChem (CID 22000316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).