ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate

C34H25F3O5S — CID 134944507

IUPACethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(-c3ccc(-c4cccc(-c5ccc(OS(=O)(=O)C(F)(F)F)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C34H25F3O5S/c1-2-41-33(38)31-8-4-7-30(22-31)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-5-3-6-29(21-28)27-17-19-32(20-18-27)42-43(39,40)34(35,36)37/h3-22H,2H2,1H3
InChIKeyRQVUVTPEZVNJKI-UHFFFAOYSA-N
MW602.63 g/mol
LogP8.76
Rot. Bonds8

About ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate

ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate (PubChem CID 134944507) has the molecular formula C34H25F3O5S and a molecular weight of 602.63 g/mol. Its IUPAC name is ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate
PubChem CID134944507
Molecular FormulaC34H25F3O5S
Molecular Weight602.63 g/mol
Exact Mass602.14
IUPAC Nameethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(-c3ccc(-c4cccc(-c5ccc(OS(=O)(=O)C(F)(F)F)cc5)c4)cc3)cc2)c1
InChIInChI=1S/C34H25F3O5S/c1-2-41-33(38)31-8-4-7-30(22-31)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-5-3-6-29(21-28)27-17-19-32(20-18-27)42-43(39,40)34(35,36)37/h3-22H,2H2,1H3
InChIKeyRQVUVTPEZVNJKI-UHFFFAOYSA-N
XLogP8.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.63
LogP ≤ 58.76
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 ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate (CID 134944507) is ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(-c3ccc(-c4cccc(-c5ccc(OS(=O)(=O)C(F)(F)F)cc5)c4)cc3)cc2)c1.
What is the InChIKey of ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate?
The InChIKey is RQVUVTPEZVNJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3O5S/c1-2-41-33(38)31-8-4-7-30(22-31)26-15-11-24(12-16-26)23-9-13-25(14-10-23)28-5-3-6-29(21-28)27-17-19-32(20-18-27)42-43(39,40)34(35,36)37/h3-22H,2H2,1H3.
What are the key properties of ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate?
ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate has a molecular weight of 602.63 g/mol, XLogP of 8.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[3-[4-(trifluoromethylsulfonyloxy)phenyl]phenyl]phenyl]phenyl]benzoate is sourced from PubChem (CID 134944507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).