benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate

C35H31F3O5S — CID 10508118

IUPACbenzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C35H31F3O5S/c36-35(37,38)44(40,41)43-32-11-10-29(17-31(32)34-18-23-12-24(19-34)14-25(13-23)20-34)27-6-7-28-16-30(9-8-26(28)15-27)33(39)42-21-22-4-2-1-3-5-22/h1-11,15-17,23-25H,12-14,18-21H2
InChIKeyUGYPGEOHMJBARZ-UHFFFAOYSA-N
MW620.69 g/mol
LogP8.56
Rot. Bonds7

About benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate

benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate (PubChem CID 10508118) has the molecular formula C35H31F3O5S and a molecular weight of 620.69 g/mol. Its IUPAC name is benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
PubChem CID10508118
Molecular FormulaC35H31F3O5S
Molecular Weight620.69 g/mol
Exact Mass620.18
IUPAC Namebenzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C35H31F3O5S/c36-35(37,38)44(40,41)43-32-11-10-29(17-31(32)34-18-23-12-24(19-34)14-25(13-23)20-34)27-6-7-28-16-30(9-8-26(28)15-27)33(39)42-21-22-4-2-1-3-5-22/h1-11,15-17,23-25H,12-14,18-21H2
InChIKeyUGYPGEOHMJBARZ-UHFFFAOYSA-N
XLogP8.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 58.56
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'}

Analyze benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate?
The IUPAC name of benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate (CID 10508118) is benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate is O=C(OCc1ccccc1)c1ccc2cc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate?
The InChIKey is UGYPGEOHMJBARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3O5S/c36-35(37,38)44(40,41)43-32-11-10-29(17-31(32)34-18-23-12-24(19-34)14-25(13-23)20-34)27-6-7-28-16-30(9-8-26(28)15-27)33(39)42-21-22-4-2-1-3-5-22/h1-11,15-17,23-25H,12-14,18-21H2.
What are the key properties of benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate?
benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate has a molecular weight of 620.69 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[3-(1-adamantyl)-4-(trifluoromethylsulfonyloxy)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 10508118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).