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

C30H31F3O5S — CID 18768167

IUPACethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C30H31F3O5S/c1-6-37-27(34)20-9-7-19(8-10-20)23-17-21(12-14-26(23)38-39(35,36)30(31,32)33)22-11-13-24-25(18-22)29(4,5)16-15-28(24,2)3/h7-14,17-18H,6,15-16H2,1-5H3
InChIKeyXIFZBEJBOQXHQG-UHFFFAOYSA-N
MW560.63 g/mol
LogP7.77
Rot. Bonds6

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

ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate (PubChem CID 18768167) has the molecular formula C30H31F3O5S and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate
PubChem CID18768167
Molecular FormulaC30H31F3O5S
Molecular Weight560.63 g/mol
Exact Mass560.18
IUPAC Nameethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C30H31F3O5S/c1-6-37-27(34)20-9-7-19(8-10-20)23-17-21(12-14-26(23)38-39(35,36)30(31,32)33)22-11-13-24-25(18-22)29(4,5)16-15-28(24,2)3/h7-14,17-18H,6,15-16H2,1-5H3
InChIKeyXIFZBEJBOQXHQG-UHFFFAOYSA-N
XLogP7.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 57.77
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-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The IUPAC name of ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate (CID 18768167) is ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate is CCOC(=O)c1ccc(-c2cc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)ccc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The InChIKey is XIFZBEJBOQXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O5S/c1-6-37-27(34)20-9-7-19(8-10-20)23-17-21(12-14-26(23)38-39(35,36)30(31,32)33)22-11-13-24-25(18-22)29(4,5)16-15-28(24,2)3/h7-14,17-18H,6,15-16H2,1-5H3.
What are the key properties of ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate?
ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate has a molecular weight of 560.63 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-(trifluoromethylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 18768167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).