ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

C114H111BCl2F10N6O23S2 — CID 159223108

About ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride

ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (PubChem CID 159223108) has the molecular formula C114H111BCl2F10N6O23S2 and a molecular weight of 2268.99 g/mol. Its IUPAC name is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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: ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride
• PubChem CID: 159223108
• Molecular Formula: C114H111BCl2F10N6O23S2
• Molecular Weight: 2268.99 g/mol
• Exact Mass: 2266.65
• IUPAC Name: ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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@@H](OC(C)(C)C)c1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#N)c(F)cc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)c(F)cc2c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-]
• InChI: InChI=1S/2C31H29FN2O4.C21H21F4NO6S.C20H21ClF4O6S.C11H10BNO3.ClH/c2*1-6-36-30(35)29(38-31(3,4)5)25-17(2)13-19-14-20(16-33)23(32)15-22(19)27(25)21-7-8-24-26-18(10-12-37-24)9-11-34-28(21)26;1-6-30-19(27)18(31-20(3,4)5)16-11(2)7-12-8-13(10-26)15(22)9-14(12)17(16)32-33(28,29)21(23,24)25;1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-11-8-13(21)14(22)9-12(11)16(15)31-32(27,28)20(23,24)25;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h2*7-9,11,13-15,29H,6,10,12H2,1-5H3;7-9,18H,6H2,1-5H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t2*29-;18-;17-;;/m0000../s1
• InChIKey: KYPUSYPNGNEQQM-RITPXYOUSA-N
• XLogP: 20.12
• TPSA: 408.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.99
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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 ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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 ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride (CID 159223108) is ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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 ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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 ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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@@H](OC(C)(C)C)c1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#N)c(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(C#N)c(F)cc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Cl)c(F)cc2c1OS(=O)(=O)C(F)(F)F.OB(O)c1ccc2c3c(cc[nH+]c13)CCO2.[Cl-].

What is the InChIKey of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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 KYPUSYPNGNEQQM-RITPXYOUSA-N. The full InChI is InChI=1S/2C31H29FN2O4.C21H21F4NO6S.C20H21ClF4O6S.C11H10BNO3.ClH/c2*1-6-36-30(35)29(38-31(3,4)5)25-17(2)13-19-14-20(16-33)23(32)15-22(19)27(25)21-7-8-24-26-18(10-12-37-24)9-11-34-28(21)26;1-6-30-19(27)18(31-20(3,4)5)16-11(2)7-12-8-13(10-26)15(22)9-14(12)17(16)32-33(28,29)21(23,24)25;1-6-29-18(26)17(30-19(3,4)5)15-10(2)7-11-8-13(21)14(22)9-12(11)16(15)31-32(27,28)20(23,24)25;14-12(15)8-1-2-9-10-7(4-6-16-9)3-5-13-11(8)10;/h2*7-9,11,13-15,29H,6,10,12H2,1-5H3;7-9,18H,6H2,1-5H3;7-9,17H,6H2,1-5H3;1-3,5,14-15H,4,6H2;1H/t2*29-;18-;17-;;/m0000../s1.

What are the key properties of ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-oxa-8-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-ylboronic acid;chloride?

ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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 2268.99 g/mol, XLogP of 20.12, 23 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[6-chloro-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;bis(ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate);ethyl (2S)-2-[6-cyano-7-fluoro-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]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 159223108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).