disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate

C13F8N6Na2O5S — CID 159603376

About disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate

disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 159603376) has the molecular formula C13F8N6Na2O5S and a molecular weight of 550.21 g/mol. Its IUPAC name is disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

• Compound Name: disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate
• PubChem CID: 159603376
• Molecular Formula: C13F8N6Na2O5S
• Molecular Weight: 550.21 g/mol
• Exact Mass: 549.93
• IUPAC Name: disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate
• SMILES: [N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+].[Na+]
• InChI: InChI=1S/C7HF4N3O2.C6HF4N3O3S.2Na/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12;7-1-3(9)6(17(14,15)16)4(10)2(8)5(1)12-13-11;;/h(H,15,16);(H,14,15,16);;/q;;2*+1/p-2
• InChIKey: KSYOROHOJHRWQP-UHFFFAOYSA-L
• XLogP: -2.35
• TPSA: 194.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.21
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate?

The IUPAC name of disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate (CID 159603376) is disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate.

What is the SMILES notation for disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate?

The canonical SMILES for disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)[O-])c(F)c1F.[N-]=[N+]=Nc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.[Na+].[Na+].

What is the InChIKey of disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate?

The InChIKey is KSYOROHOJHRWQP-UHFFFAOYSA-L. The full InChI is InChI=1S/C7HF4N3O2.C6HF4N3O3S.2Na/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12;7-1-3(9)6(17(14,15)16)4(10)2(8)5(1)12-13-11;;/h(H,15,16);(H,14,15,16);;/q;;2*+1/p-2.

What are the key properties of disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate?

disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 550.21 g/mol, XLogP of -2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;4-azido-2,3,5,6-tetrafluorobenzenesulfonate;4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 159603376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).