1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

C106H112BBrClF10NO27S3 — CID 159930164

About 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 159930164) has the molecular formula C106H112BBrClF10NO27S3 and a molecular weight of 2244.39 g/mol. Its IUPAC name is 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

Molecular Properties

• Compound Name: 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 159930164
• Molecular Formula: C106H112BBrClF10NO27S3
• Molecular Weight: 2244.39 g/mol
• Exact Mass: 2241.54
• IUPAC Name: 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• SMILES: CCOC(=O)C(O)c1c(C)c(C)c2ccccc2c1O.CCOC(=O)C(O)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](O)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc(O)c2ccccc2c1C.Cc1ccoc1C.Fc1ccccc1Br.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-]
• InChI: InChI=1S/C21H25F3O6S.2C17H17F3O6S.C16H18O4.C12H12O.C11H10BNO3.C6H4BrF.C6H8O.ClH/c1-7-28-19(25)18(29-20(4,5)6)16-13(3)12(2)14-10-8-9-11-15(14)17(16)30-31(26,27)21(22,23)24;2*1-4-25-16(22)14(21)13-10(3)9(2)11-7-5-6-8-12(11)15(13)26-27(23,24)17(18,19)20;1-4-20-16(19)15(18)13-10(3)9(2)11-7-5-6-8-12(11)14(13)17;1-8-7-12(13)11-6-4-3-5-10(11)9(8)2;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;7-5-3-1-2-4-6(5)8;1-5-3-4-7-6(5)2;/h8-11,18H,7H2,1-6H3;2*5-8,14,21H,4H2,1-3H3;5-8,15,17-18H,4H2,1-3H3;3-7,13H,1-2H3;1-3,5,14-15H,4,6H2;1-4H;3-4H,1-2H3;1H/t18-;14-;;;;;;;/m00......./s1
• InChIKey: NNBOOTNJWDDHOQ-ABQZORRDSA-N
• XLogP: 18.35
• TPSA: 422.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2244.39
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The IUPAC name of 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 159930164) is 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride.

What is the SMILES notation for 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The canonical SMILES for 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is CCOC(=O)C(O)c1c(C)c(C)c2ccccc2c1O.CCOC(=O)C(O)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](O)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2ccccc2c1OS(=O)(=O)C(F)(F)F.Cc1cc(O)c2ccccc2c1C.Cc1ccoc1C.Fc1ccccc1Br.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-].

What is the InChIKey of 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

The InChIKey is NNBOOTNJWDDHOQ-ABQZORRDSA-N. The full InChI is InChI=1S/C21H25F3O6S.2C17H17F3O6S.C16H18O4.C12H12O.C11H10BNO3.C6H4BrF.C6H8O.ClH/c1-7-28-19(25)18(29-20(4,5)6)16-13(3)12(2)14-10-8-9-11-15(14)17(16)30-31(26,27)21(22,23)24;2*1-4-25-16(22)14(21)13-10(3)9(2)11-7-5-6-8-12(11)15(13)26-27(23,24)17(18,19)20;1-4-20-16(19)15(18)13-10(3)9(2)11-7-5-6-8-12(11)14(13)17;1-8-7-12(13)11-6-4-3-5-10(11)9(8)2;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;7-5-3-1-2-4-6(5)8;1-5-3-4-7-6(5)2;/h8-11,18H,7H2,1-6H3;2*5-8,14,21H,4H2,1-3H3;5-8,15,17-18H,4H2,1-3H3;3-7,13H,1-2H3;1-3,5,14-15H,4,6H2;1-4H;3-4H,1-2H3;1H/t18-;14-;;;;;;;/m00......./s1.

What are the key properties of 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride has a molecular weight of 2244.39 g/mol, XLogP of 18.35, 20 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-fluorobenzene;2,3-dimethylfuran;3,4-dimethylnaphthalen-1-ol;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl 2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-hydroxyacetate;ethyl (2S)-2-[3,4-dimethyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-hydroxy-2-(1-hydroxy-3,4-dimethylnaphthalen-2-yl)acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride is sourced from PubChem (CID 159930164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).