sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide

C48H28Cl2F21N16NaO13 — CID 162164554

IUPACsodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide
SMILESCC.COC(=O)c1c(F)c(F)c(F)c(F)c1F.COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.COCCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.ClCCl.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C11H4F4N4O4.C11H9F4N3O3.C8H3F5O2.C8H3F4N3O2.C7HF4N3O2.C2H6.CH2Cl2.N3.Na/c12-6-5(7(13)9(15)10(8(6)14)17-18-16)11(22)23-19-3(20)1-2-4(19)21;1-20-3-2-4-21-11(19)5-6(12)8(14)10(17-18-16)9(15)7(5)13;1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10;1-17-8(16)2-3(9)5(11)7(14-15-13)6(12)4(2)10;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12;1-2;2-1-3;1-3-2;/h1-2H2;2-4H2,1H3;1H3;1H3;(H,15,16);1-2H3;1H2;;/q;;;;;;;-1;+1
InChIKeyAGOATPAZHOBMHW-UHFFFAOYSA-N
MW1529.70 g/mol
LogP14.12
Rot. Bonds14

About sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide

sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide (PubChem CID 162164554) has the molecular formula C48H28Cl2F21N16NaO13 and a molecular weight of 1529.70 g/mol. Its IUPAC name is sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide.

Molecular Properties

Compound Namesodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide
PubChem CID162164554
Molecular FormulaC48H28Cl2F21N16NaO13
Molecular Weight1529.70 g/mol
Exact Mass1528.10
IUPAC Namesodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide
SMILESCC.COC(=O)c1c(F)c(F)c(F)c(F)c1F.COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.COCCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.ClCCl.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1F.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C11H4F4N4O4.C11H9F4N3O3.C8H3F5O2.C8H3F4N3O2.C7HF4N3O2.C2H6.CH2Cl2.N3.Na/c12-6-5(7(13)9(15)10(8(6)14)17-18-16)11(22)23-19-3(20)1-2-4(19)21;1-20-3-2-4-21-11(19)5-6(12)8(14)10(17-18-16)9(15)7(5)13;1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10;1-17-8(16)2-3(9)5(11)7(14-15-13)6(12)4(2)10;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12;1-2;2-1-3;1-3-2;/h1-2H2;2-4H2,1H3;1H3;1H3;(H,15,16);1-2H3;1H2;;/q;;;;;;;-1;+1
InChIKeyAGOATPAZHOBMHW-UHFFFAOYSA-N
XLogP14.12
TPSA442.85 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.70
LogP ≤ 514.12
H-Bond Donors ≤ 51
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide?
The IUPAC name of sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide (CID 162164554) is sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide.
What is the SMILES notation for sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide?
The canonical SMILES for sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide is CC.COC(=O)c1c(F)c(F)c(F)c(F)c1F.COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.COCCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.ClCCl.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)O)c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)ON2C(=O)CCC2=O)c(F)c1F.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide?
The InChIKey is AGOATPAZHOBMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F4N4O4.C11H9F4N3O3.C8H3F5O2.C8H3F4N3O2.C7HF4N3O2.C2H6.CH2Cl2.N3.Na/c12-6-5(7(13)9(15)10(8(6)14)17-18-16)11(22)23-19-3(20)1-2-4(19)21;1-20-3-2-4-21-11(19)5-6(12)8(14)10(17-18-16)9(15)7(5)13;1-15-8(14)2-3(9)5(11)7(13)6(12)4(2)10;1-17-8(16)2-3(9)5(11)7(14-15-13)6(12)4(2)10;8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12;1-2;2-1-3;1-3-2;/h1-2H2;2-4H2,1H3;1H3;1H3;(H,15,16);1-2H3;1H2;;/q;;;;;;;-1;+1.
What are the key properties of sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide?
sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide has a molecular weight of 1529.70 g/mol, XLogP of 14.12, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-azido-2,3,5,6-tetrafluorobenzoic acid;dichloromethane;(2,5-dioxopyrrolidin-1-yl) 4-azido-2,3,5,6-tetrafluorobenzoate;ethane;3-methoxypropyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 4-azido-2,3,5,6-tetrafluorobenzoate;methyl 2,3,4,5,6-pentafluorobenzoate;azide is sourced from PubChem (CID 162164554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).