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

C31H33F3O5S — CID 18768237

IUPACethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C31H33F3O5S/c1-7-38-28(35)21-10-8-20(9-11-21)22-12-13-27(39-40(36,37)31(32,33)34)24(17-22)23-18-26-25(16-19(23)2)29(3,4)14-15-30(26,5)6/h8-13,16-18H,7,14-15H2,1-6H3
InChIKeyUREPDIGPEAYXQD-UHFFFAOYSA-N
MW574.66 g/mol
LogP8.08
Rot. Bonds6

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

ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate (PubChem CID 18768237) has the molecular formula C31H33F3O5S and a molecular weight of 574.66 g/mol. Its IUPAC name is ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
PubChem CID18768237
Molecular FormulaC31H33F3O5S
Molecular Weight574.66 g/mol
Exact Mass574.20
IUPAC Nameethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C31H33F3O5S/c1-7-38-28(35)21-10-8-20(9-11-21)22-12-13-27(39-40(36,37)31(32,33)34)24(17-22)23-18-26-25(16-19(23)2)29(3,4)14-15-30(26,5)6/h8-13,16-18H,7,14-15H2,1-6H3
InChIKeyUREPDIGPEAYXQD-UHFFFAOYSA-N
XLogP8.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 58.08
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 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate (CID 18768237) is ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The InChIKey is UREPDIGPEAYXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3O5S/c1-7-38-28(35)21-10-8-20(9-11-21)22-12-13-27(39-40(36,37)31(32,33)34)24(17-22)23-18-26-25(16-19(23)2)29(3,4)14-15-30(26,5)6/h8-13,16-18H,7,14-15H2,1-6H3.
What are the key properties of ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate has a molecular weight of 574.66 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 18768237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).