benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate

C41H37F3O5S — CID 18768162

IUPACbenzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ccc3-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)ccc21
InChIInChI=1S/C41H37F3O5S/c1-39(2)22-23-40(3,4)37-25-32(17-21-36(37)39)35-24-31(28-10-12-30(13-11-28)38(45)48-26-27-8-6-5-7-9-27)16-20-34(35)29-14-18-33(19-15-29)49-50(46,47)41(42,43)44/h5-21,24-25H,22-23,26H2,1-4H3
InChIKeyFMZLOMPYGAWYGB-UHFFFAOYSA-N
MW698.80 g/mol
LogP10.62
Rot. Bonds8

About benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate

benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate (PubChem CID 18768162) has the molecular formula C41H37F3O5S and a molecular weight of 698.80 g/mol. Its IUPAC name is benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
PubChem CID18768162
Molecular FormulaC41H37F3O5S
Molecular Weight698.80 g/mol
Exact Mass698.23
IUPAC Namebenzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ccc3-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)ccc21
InChIInChI=1S/C41H37F3O5S/c1-39(2)22-23-40(3,4)37-25-32(17-21-36(37)39)35-24-31(28-10-12-30(13-11-28)38(45)48-26-27-8-6-5-7-9-27)16-20-34(35)29-14-18-33(19-15-29)49-50(46,47)41(42,43)44/h5-21,24-25H,22-23,26H2,1-4H3
InChIKeyFMZLOMPYGAWYGB-UHFFFAOYSA-N
XLogP10.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.80
LogP ≤ 510.62
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 benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
The IUPAC name of benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate (CID 18768162) is benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate.
What is the SMILES notation for benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
The canonical SMILES for benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate is CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)OCc5ccccc5)cc4)ccc3-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)ccc21.
What is the InChIKey of benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
The InChIKey is FMZLOMPYGAWYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F3O5S/c1-39(2)22-23-40(3,4)37-25-32(17-21-36(37)39)35-24-31(28-10-12-30(13-11-28)38(45)48-26-27-8-6-5-7-9-27)16-20-34(35)29-14-18-33(19-15-29)49-50(46,47)41(42,43)44/h5-21,24-25H,22-23,26H2,1-4H3.
What are the key properties of benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate?
benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate has a molecular weight of 698.80 g/mol, XLogP of 10.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]benzoate is sourced from PubChem (CID 18768162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).