methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate

C26H19F3O6S — CID 86698071

IUPACmethyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccc(OCc4ccccc4)cc3cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H19F3O6S/c1-33-25(30)19-9-7-18(8-10-19)23-14-20-11-12-22(34-16-17-5-3-2-4-6-17)13-21(20)15-24(23)35-36(31,32)26(27,28)29/h2-15H,16H2,1H3
InChIKeyUWOFBPSLBTUUAA-UHFFFAOYSA-N
MW516.49 g/mol
LogP6.10
Rot. Bonds7

About methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate

methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate (PubChem CID 86698071) has the molecular formula C26H19F3O6S and a molecular weight of 516.49 g/mol. Its IUPAC name is methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate
PubChem CID86698071
Molecular FormulaC26H19F3O6S
Molecular Weight516.49 g/mol
Exact Mass516.09
IUPAC Namemethyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3ccc(OCc4ccccc4)cc3cc2OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C26H19F3O6S/c1-33-25(30)19-9-7-18(8-10-19)23-14-20-11-12-22(34-16-17-5-3-2-4-6-17)13-21(20)15-24(23)35-36(31,32)26(27,28)29/h2-15H,16H2,1H3
InChIKeyUWOFBPSLBTUUAA-UHFFFAOYSA-N
XLogP6.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
The IUPAC name of methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate (CID 86698071) is methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate is COC(=O)c1ccc(-c2cc3ccc(OCc4ccccc4)cc3cc2OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
The InChIKey is UWOFBPSLBTUUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3O6S/c1-33-25(30)19-9-7-18(8-10-19)23-14-20-11-12-22(34-16-17-5-3-2-4-6-17)13-21(20)15-24(23)35-36(31,32)26(27,28)29/h2-15H,16H2,1H3.
What are the key properties of methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate?
methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate has a molecular weight of 516.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-phenylmethoxy-3-(trifluoromethylsulfonyloxy)naphthalen-2-yl]benzoate is sourced from PubChem (CID 86698071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).