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

C29H29F3O5S — CID 18768153

IUPACmethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C29H29F3O5S/c1-27(2)14-15-28(3,4)24-17-21(10-12-23(24)27)22-16-20(18-6-8-19(9-7-18)26(33)36-5)11-13-25(22)37-38(34,35)29(30,31)32/h6-13,16-17H,14-15H2,1-5H3
InChIKeyDDTOOOYRBVQYBP-UHFFFAOYSA-N
MW546.61 g/mol
LogP7.38
Rot. Bonds5

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

methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate (PubChem CID 18768153) has the molecular formula C29H29F3O5S and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
PubChem CID18768153
Molecular FormulaC29H29F3O5S
Molecular Weight546.61 g/mol
Exact Mass546.17
IUPAC Namemethyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1
InChIInChI=1S/C29H29F3O5S/c1-27(2)14-15-28(3,4)24-17-21(10-12-23(24)27)22-16-20(18-6-8-19(9-7-18)26(33)36-5)11-13-25(22)37-38(34,35)29(30,31)32/h6-13,16-17H,14-15H2,1-5H3
InChIKeyDDTOOOYRBVQYBP-UHFFFAOYSA-N
XLogP7.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.61
LogP ≤ 57.38
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 methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The IUPAC name of methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate (CID 18768153) is methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(OS(=O)(=O)C(F)(F)F)c(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c2)cc1.
What is the InChIKey of methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
The InChIKey is DDTOOOYRBVQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O5S/c1-27(2)14-15-28(3,4)24-17-21(10-12-23(24)27)22-16-20(18-6-8-19(9-7-18)26(33)36-5)11-13-25(22)37-38(34,35)29(30,31)32/h6-13,16-17H,14-15H2,1-5H3.
What are the key properties of methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate?
methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate has a molecular weight of 546.61 g/mol, XLogP of 7.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethylsulfonyloxy)phenyl]benzoate is sourced from PubChem (CID 18768153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).