sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride

C101H167ClF11IN3NaO27S2Ti — CID 157457420

About sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride

sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride (PubChem CID 157457420) has the molecular formula C101H167ClF11IN3NaO27S2Ti and a molecular weight of 2361.77 g/mol. Its IUPAC name is sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride
• PubChem CID: 157457420
• Molecular Formula: C101H167ClF11IN3NaO27S2Ti
• Molecular Weight: 2361.77 g/mol
• Exact Mass: 2359.92
• IUPAC Name: sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride
• SMILES: C.C.C.C.C.C.C.CC(=N[S@](=O)C(C)(C)C)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.CC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.CC(C)(C)[S@](N)=O.CC(C)(CO)CO.CCO.CCO.CCO.CCO.CNOC.COC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.COC(=O)c1cc(I)cc(F)c1F.Cc1cc(C2OCC(C)(C)CO2)cc(C(=O)O)c1F.Cl.O=C(O)c1cccc(F)c1F.[Na+].[OH-].[Ti]
• InChI: InChI=1S/C18H25F2NO3S.C14H16F2O4.C14H16F2O3.C14H17FO4.C8H5F2IO2.C7H4F2O2.C5H12O2.C4H11NOS.C2H7NO.4C2H6O.7CH4.ClH.Na.H2O.Ti/c1-11(21-25(22)17(2,3)4)13-7-12(8-14(19)15(13)20)16-23-9-18(5,6)10-24-16;1-14(2)6-19-13(20-7-14)8-4-9(12(17)18-3)11(16)10(15)5-8;1-8(17)10-4-9(5-11(15)12(10)16)13-18-6-14(2,3)7-19-13;1-8-4-9(5-10(11(8)15)12(16)17)13-18-6-14(2,3)7-19-13;1-13-8(12)5-2-4(11)3-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7(10)11;1-5(2,3-6)4-7;1-4(2,3)7(5)6;1-3-4-2;4*1-2-3;;;;;;;;;;;/h7-8,16H,9-10H2,1-6H3;4-5,13H,6-7H2,1-3H3;4-5,13H,6-7H2,1-3H3;4-5,13H,6-7H2,1-3H3,(H,16,17);2-3H,1H3;1-3H,(H,10,11);6-7H,3-4H2,1-2H3;5H2,1-3H3;3H,1-2H3;4*3H,2H2,1H3;7*1H4;1H;;1H2;/q;;;;;;;;;;;;;;;;;;;;;+1;;/p-1/t25-;;;;;;;7-;;;;;;;;;;;;;;;;/m1......1................/s1
• InChIKey: ISUJYSNOLVIJAR-LETSGONASA-M
• XLogP: 19.16
• TPSA: 463.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2361.77
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride?

The IUPAC name of sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride (CID 157457420) is sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride.

What is the SMILES notation for sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride?

The canonical SMILES for sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride is C.C.C.C.C.C.C.CC(=N[S@](=O)C(C)(C)C)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.CC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.CC(C)(C)[S@](N)=O.CC(C)(CO)CO.CCO.CCO.CCO.CCO.CNOC.COC(=O)c1cc(C2OCC(C)(C)CO2)cc(F)c1F.COC(=O)c1cc(I)cc(F)c1F.Cc1cc(C2OCC(C)(C)CO2)cc(C(=O)O)c1F.Cl.O=C(O)c1cccc(F)c1F.[Na+].[OH-].[Ti].

What is the InChIKey of sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride?

The InChIKey is ISUJYSNOLVIJAR-LETSGONASA-M. The full InChI is InChI=1S/C18H25F2NO3S.C14H16F2O4.C14H16F2O3.C14H17FO4.C8H5F2IO2.C7H4F2O2.C5H12O2.C4H11NOS.C2H7NO.4C2H6O.7CH4.ClH.Na.H2O.Ti/c1-11(21-25(22)17(2,3)4)13-7-12(8-14(19)15(13)20)16-23-9-18(5,6)10-24-16;1-14(2)6-19-13(20-7-14)8-4-9(12(17)18-3)11(16)10(15)5-8;1-8(17)10-4-9(5-11(15)12(10)16)13-18-6-14(2,3)7-19-13;1-8-4-9(5-10(11(8)15)12(16)17)13-18-6-14(2,3)7-19-13;1-13-8(12)5-2-4(11)3-6(9)7(5)10;8-5-3-1-2-4(6(5)9)7(10)11;1-5(2,3-6)4-7;1-4(2,3)7(5)6;1-3-4-2;4*1-2-3;;;;;;;;;;;/h7-8,16H,9-10H2,1-6H3;4-5,13H,6-7H2,1-3H3;4-5,13H,6-7H2,1-3H3;4-5,13H,6-7H2,1-3H3,(H,16,17);2-3H,1H3;1-3H,(H,10,11);6-7H,3-4H2,1-2H3;5H2,1-3H3;3H,1-2H3;4*3H,2H2,1H3;7*1H4;1H;;1H2;/q;;;;;;;;;;;;;;;;;;;;;+1;;/p-1/t25-;;;;;;;7-;;;;;;;;;;;;;;;;/m1......1................/s1.

What are the key properties of sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride?

sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride has a molecular weight of 2361.77 g/mol, XLogP of 19.16, 14 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2,3-difluorobenzoic acid;1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethanone;(R)-N-[1-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorophenyl]ethylidene]-2-methylpropane-2-sulfinamide;5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-fluoro-3-methylbenzoic acid;2,2-dimethylpropane-1,3-diol;ethanol;methane;N-methoxymethanamine;methyl 2,3-difluoro-5-iodobenzoate;methyl 5-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluorobenzoate;(R)-2-methylpropane-2-sulfinamide;titanium;hydroxide;hydrochloride is sourced from PubChem (CID 157457420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).