tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride

C78H65Cl9F9N9O14S4 — CID 159532529

About tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride

tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride (PubChem CID 159532529) has the molecular formula C78H65Cl9F9N9O14S4 and a molecular weight of 1970.75 g/mol. Its IUPAC name is tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride
• PubChem CID: 159532529
• Molecular Formula: C78H65Cl9F9N9O14S4
• Molecular Weight: 1970.75 g/mol
• Exact Mass: 1965.06
• IUPAC Name: tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride
• SMILES: Cc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.O=S(Cl)Cl
• InChI: InChI=1S/C26H21Cl3F3N3O4S.C26H22Cl2F3N3O5S.C26H22Cl2F3N3O4S.Cl2OS/c1-13-10-18(26(30,31)32)34-23-15(13)11-17(35(23)40(37,38)14-8-6-5-7-9-14)21(28)19-20(27)16(12-33-22(19)29)24(36)39-25(2,3)4;1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)40(37,38)14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)39-25(2,3)4;1-14-10-20(26(29,30)31)33-23-17(14)11-15(34(23)39(36,37)16-8-6-5-7-9-16)12-18-21(27)19(13-32-22(18)28)24(35)38-25(2,3)4;1-4(2)3/h5-12,21H,1-4H3;5-12,21,35H,1-4H3;5-11,13H,12H2,1-4H3
• InChIKey: MDEJBDOSLXTZND-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 310.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.75
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride?

The IUPAC name of tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride (CID 159532529) is tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride.

What is the SMILES notation for tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride?

The canonical SMILES for tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride is Cc1cc(C(F)(F)F)nc2c1cc(C(Cl)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.Cc1cc(C(F)(F)F)nc2c1cc(Cc1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2S(=O)(=O)c1ccccc1.O=S(Cl)Cl.

What is the InChIKey of tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride?

The InChIKey is MDEJBDOSLXTZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3F3N3O4S.C26H22Cl2F3N3O5S.C26H22Cl2F3N3O4S.Cl2OS/c1-13-10-18(26(30,31)32)34-23-15(13)11-17(35(23)40(37,38)14-8-6-5-7-9-14)21(28)19-20(27)16(12-33-22(19)29)24(36)39-25(2,3)4;1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)40(37,38)14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)39-25(2,3)4;1-14-10-20(26(29,30)31)33-23-17(14)11-15(34(23)39(36,37)16-8-6-5-7-9-16)12-18-21(27)19(13-32-22(18)28)24(35)38-25(2,3)4;1-4(2)3/h5-12,21H,1-4H3;5-12,21,35H,1-4H3;5-11,13H,12H2,1-4H3;.

What are the key properties of tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride?

tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride has a molecular weight of 1970.75 g/mol, XLogP of 21.82, 15 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-chloromethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-hydroxymethyl]-4,6-dichloropyridine-3-carboxylate;tert-butyl 5-[[1-(benzenesulfonyl)-4-methyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-4,6-dichloropyridine-3-carboxylate;thionyl dichloride is sourced from PubChem (CID 159532529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).