methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

C31H30BF3O9S — CID 87761440

IUPACmethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)ccc12.COC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C18H21BO4.C13H9F3O5S/c1-17(2)18(3,4)23-19(22-17)13-9-10-14-12(11-13)7-6-8-15(14)16(20)21-5;1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h6-11H,1-5H3;2-7H,1H3
InChIKeyZURJGJFWNZWHQQ-UHFFFAOYSA-N
MW646.45 g/mol
LogP5.78
Rot. Bonds5

About methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate

methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (PubChem CID 87761440) has the molecular formula C31H30BF3O9S and a molecular weight of 646.45 g/mol. Its IUPAC name is methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
PubChem CID87761440
Molecular FormulaC31H30BF3O9S
Molecular Weight646.45 g/mol
Exact Mass646.17
IUPAC Namemethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate
SMILESCOC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)ccc12.COC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12
InChIInChI=1S/C18H21BO4.C13H9F3O5S/c1-17(2)18(3,4)23-19(22-17)13-9-10-14-12(11-13)7-6-8-15(14)16(20)21-5;1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h6-11H,1-5H3;2-7H,1H3
InChIKeyZURJGJFWNZWHQQ-UHFFFAOYSA-N
XLogP5.78
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The IUPAC name of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate (CID 87761440) is methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The canonical SMILES for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is COC(=O)c1cccc2cc(B3OC(C)(C)C(C)(C)O3)ccc12.COC(=O)c1cccc2cc(OS(=O)(=O)C(F)(F)F)ccc12.
What is the InChIKey of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
The InChIKey is ZURJGJFWNZWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO4.C13H9F3O5S/c1-17(2)18(3,4)23-19(22-17)13-9-10-14-12(11-13)7-6-8-15(14)16(20)21-5;1-20-12(17)11-4-2-3-8-7-9(5-6-10(8)11)21-22(18,19)13(14,15)16/h6-11H,1-5H3;2-7H,1H3.
What are the key properties of methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate?
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate has a molecular weight of 646.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate;methyl 6-(trifluoromethylsulfonyloxy)naphthalene-1-carboxylate is sourced from PubChem (CID 87761440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).