sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide

C12H6ClF2N8NaO8S2 — CID 160958433

IUPACsodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1F.[N-]=[N+]=NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C6H3ClFNO4S.C6H3FN4O4S.N3.Na/c7-14(12,13)4-1-2-5(8)6(3-4)9(10)11;7-5-2-1-4(3-6(5)11(12)13)16(14,15)10-9-8;1-3-2;/h1-3H;1-3H;;/q;;-1;+1
InChIKeyDMYVYRPBWBXUTP-UHFFFAOYSA-N
MW550.80 g/mol
LogP1.26
Rot. Bonds5

About sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide

sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide (PubChem CID 160958433) has the molecular formula C12H6ClF2N8NaO8S2 and a molecular weight of 550.80 g/mol. Its IUPAC name is sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide.

Molecular Properties

Compound Namesodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide
PubChem CID160958433
Molecular FormulaC12H6ClF2N8NaO8S2
Molecular Weight550.80 g/mol
Exact Mass549.93
IUPAC Namesodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1F.[N-]=[N+]=NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C6H3ClFNO4S.C6H3FN4O4S.N3.Na/c7-14(12,13)4-1-2-5(8)6(3-4)9(10)11;7-5-2-1-4(3-6(5)11(12)13)16(14,15)10-9-8;1-3-2;/h1-3H;1-3H;;/q;;-1;+1
InChIKeyDMYVYRPBWBXUTP-UHFFFAOYSA-N
XLogP1.26
TPSA262.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.80
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-diazo-4-fluoro-3-nitrosobenzenesulfonamide
CID 88935009
4-azido-1-(18F)fluoro-2-nitrobenzene
CID 10607486
4-chloro-3-fluoro-5-nitrobenzenesulfonyl chloride
CID 172969609
4-hydroxy-3-nitrobenzenesulfonyl chloride
CID 3670479
4-fluoro-1-(4-fluoro-3-nitrophenyl)sulfonyl-2-nitrobenzene
CID 88833169
4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-nitrobenzenesulfonyl chloride
CID 125453006
N-(5-chloro-2-fluorophenyl)-4-fluoro-3-nitrobenzenesulfonamide
CID 4793013
(5-chlorosulfonyl-2-nitrophenyl)-trifluoroboranuide
CID 166000870
4-ethoxy-3-nitrobenzenesulfonyl chloride
CID 21412386
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-(4-cyanobut-1-ynyl)-3-nitrobenzenesulfonyl chloride
CID 172969477
N-diazo-2-methyl-6-nitrobenzenesulfonamide
CID 43452575

Frequently Asked Questions

What is the IUPAC name of sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide?
The IUPAC name of sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide (CID 160958433) is sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide.
What is the SMILES notation for sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide?
The canonical SMILES for sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide is O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1F.[N-]=[N+]=NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide?
The InChIKey is DMYVYRPBWBXUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFNO4S.C6H3FN4O4S.N3.Na/c7-14(12,13)4-1-2-5(8)6(3-4)9(10)11;7-5-2-1-4(3-6(5)11(12)13)16(14,15)10-9-8;1-3-2;/h1-3H;1-3H;;/q;;-1;+1.
What are the key properties of sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide?
sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide has a molecular weight of 550.80 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-diazo-4-fluoro-3-nitrobenzenesulfonamide;4-fluoro-3-nitrobenzenesulfonyl chloride;azide is sourced from PubChem (CID 160958433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).