12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride

C94H107Cl3F26IN6O16S+ — CID 160923577

IUPAC12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride
SMILESC.C.CI.Cc1c(F)c(F)c(F)c(F)c1C(=O)Cl.Cc1c(F)c(F)c(F)c(F)c1C(=O)O.Cc1c(F)c(F)c(F)c(F)c1C(=O)OCCCCCCCCCCCCOC(=O)c1c(C)c(F)c(F)c(F)c1F.Cc1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)OCCCCCCCCCCCCOC(=O)c1c(C)c(F)c(N=[N+]=[N-])c(F)c1F.O=C(O)c1cc(F)c(F)c(F)c1F.O=S(Cl)Cl.OCCCCCCCCCCCCO.[H+]
InChIInChI=1S/C28H30F8O4.C28H30F6N6O4.C12H26O2.C8H3ClF4O.C8H4F4O2.C7H2F4O2.CH3I.2CH4.Cl2OS/c1-15-17(21(31)25(35)23(33)19(15)29)27(37)39-13-11-9-7-5-3-4-6-8-10-12-14-40-28(38)18-16(2)20(30)24(34)26(36)22(18)32;1-15-17(21(31)23(33)25(19(15)29)37-39-35)27(41)43-13-11-9-7-5-3-4-6-8-10-12-14-44-28(42)18-16(2)20(30)26(38-40-36)24(34)22(18)32;13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-2-3(8(9)14)5(11)7(13)6(12)4(2)10;1-2-3(8(13)14)5(10)7(12)6(11)4(2)9;8-3-1-2(7(12)13)4(9)6(11)5(3)10;1-2;;;1-4(2)3/h3-14H2,1-2H3;3-14H2,1-2H3;13-14H,1-12H2;1H3;1H3,(H,13,14);1H,(H,12,13);1H3;2*1H4;/p+1
InChIKeySSIRIAOFLLIPLB-UHFFFAOYSA-O
MW2336.19 g/mol
LogP31.74
Rot. Bonds46

About 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride

12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride (PubChem CID 160923577) has the molecular formula C94H107Cl3F26IN6O16S+ and a molecular weight of 2336.19 g/mol. Its IUPAC name is 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride.

Molecular Properties

Compound Name12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride
PubChem CID160923577
Molecular FormulaC94H107Cl3F26IN6O16S+
Molecular Weight2336.19 g/mol
Exact Mass2333.52
IUPAC Name12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride
SMILESC.C.CI.Cc1c(F)c(F)c(F)c(F)c1C(=O)Cl.Cc1c(F)c(F)c(F)c(F)c1C(=O)O.Cc1c(F)c(F)c(F)c(F)c1C(=O)OCCCCCCCCCCCCOC(=O)c1c(C)c(F)c(F)c(F)c1F.Cc1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)OCCCCCCCCCCCCOC(=O)c1c(C)c(F)c(N=[N+]=[N-])c(F)c1F.O=C(O)c1cc(F)c(F)c(F)c1F.O=S(Cl)Cl.OCCCCCCCCCCCCO.[H+]
InChIInChI=1S/C28H30F8O4.C28H30F6N6O4.C12H26O2.C8H3ClF4O.C8H4F4O2.C7H2F4O2.CH3I.2CH4.Cl2OS/c1-15-17(21(31)25(35)23(33)19(15)29)27(37)39-13-11-9-7-5-3-4-6-8-10-12-14-40-28(38)18-16(2)20(30)24(34)26(36)22(18)32;1-15-17(21(31)23(33)25(19(15)29)37-39-35)27(41)43-13-11-9-7-5-3-4-6-8-10-12-14-44-28(42)18-16(2)20(30)26(38-40-36)24(34)22(18)32;13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-2-3(8(9)14)5(11)7(13)6(12)4(2)10;1-2-3(8(13)14)5(10)7(12)6(11)4(2)9;8-3-1-2(7(12)13)4(9)6(11)5(3)10;1-2;;;1-4(2)3/h3-14H2,1-2H3;3-14H2,1-2H3;13-14H,1-12H2;1H3;1H3,(H,13,14);1H,(H,12,13);1H3;2*1H4;/p+1
InChIKeySSIRIAOFLLIPLB-UHFFFAOYSA-O
XLogP31.74
TPSA351.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds46
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002336.19
LogP ≤ 531.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride?
The IUPAC name of 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride (CID 160923577) is 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride.
What is the SMILES notation for 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride?
The canonical SMILES for 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride is C.C.CI.Cc1c(F)c(F)c(F)c(F)c1C(=O)Cl.Cc1c(F)c(F)c(F)c(F)c1C(=O)O.Cc1c(F)c(F)c(F)c(F)c1C(=O)OCCCCCCCCCCCCOC(=O)c1c(C)c(F)c(F)c(F)c1F.Cc1c(F)c(N=[N+]=[N-])c(F)c(F)c1C(=O)OCCCCCCCCCCCCOC(=O)c1c(C)c(F)c(N=[N+]=[N-])c(F)c1F.O=C(O)c1cc(F)c(F)c(F)c1F.O=S(Cl)Cl.OCCCCCCCCCCCCO.[H+].
What is the InChIKey of 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride?
The InChIKey is SSIRIAOFLLIPLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F8O4.C28H30F6N6O4.C12H26O2.C8H3ClF4O.C8H4F4O2.C7H2F4O2.CH3I.2CH4.Cl2OS/c1-15-17(21(31)25(35)23(33)19(15)29)27(37)39-13-11-9-7-5-3-4-6-8-10-12-14-40-28(38)18-16(2)20(30)24(34)26(36)22(18)32;1-15-17(21(31)23(33)25(19(15)29)37-39-35)27(41)43-13-11-9-7-5-3-4-6-8-10-12-14-44-28(42)18-16(2)20(30)26(38-40-36)24(34)22(18)32;13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-2-3(8(9)14)5(11)7(13)6(12)4(2)10;1-2-3(8(13)14)5(10)7(12)6(11)4(2)9;8-3-1-2(7(12)13)4(9)6(11)5(3)10;1-2;;;1-4(2)3/h3-14H2,1-2H3;3-14H2,1-2H3;13-14H,1-12H2;1H3;1H3,(H,13,14);1H,(H,12,13);1H3;2*1H4;/p+1.
What are the key properties of 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride?
12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride has a molecular weight of 2336.19 g/mol, XLogP of 31.74, 46 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-azido-2,3,5-trifluoro-6-methylbenzoyl)oxydodecyl 4-azido-2,3,5-trifluoro-6-methylbenzoate;dodecane-1,12-diol;hydron;iodomethane;methane;2,3,4,5-tetrafluorobenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoic acid;2,3,4,5-tetrafluoro-6-methylbenzoyl chloride;12-(2,3,4,5-tetrafluoro-6-methylbenzoyl)oxydodecyl 2,3,4,5-tetrafluoro-6-methylbenzoate;thionyl dichloride is sourced from PubChem (CID 160923577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).