azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride

C6H6ClN3O5S — CID 22643857

IUPACazanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
SMILESN#[NH+].O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[Cl-]
InChIInChI=1S/C6H5NO5S.ClH.N2/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;1-2/h1-4H,(H,10,11,12);1H;
InChIKeyUCVFUGMLZTXRTL-UHFFFAOYSA-N
MW267.65 g/mol
LogP-3.88
Rot. Bonds2

About azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride

azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride (PubChem CID 22643857) has the molecular formula C6H6ClN3O5S and a molecular weight of 267.65 g/mol. Its IUPAC name is azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride.

Molecular Properties

Compound Nameazanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
PubChem CID22643857
Molecular FormulaC6H6ClN3O5S
Molecular Weight267.65 g/mol
Exact Mass266.97
IUPAC Nameazanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
SMILESN#[NH+].O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[Cl-]
InChIInChI=1S/C6H5NO5S.ClH.N2/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;1-2/h1-4H,(H,10,11,12);1H;
InChIKeyUCVFUGMLZTXRTL-UHFFFAOYSA-N
XLogP-3.88
TPSA145.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.65
LogP ≤ 5-3.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-nitrobenzenesulfonic acid
CID 7387
azane;3-nitrobenzenesulfonic acid
CID 158094440
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
4-chlorobenzenesulfonic acid;3-nitrobenzenesulfonic acid
CID 88780648
(2S)-2-aminopropanoic acid;3-nitrobenzenesulfonic acid
CID 88641735
N-(disulfanyl)formamide;bis(3-nitrobenzenesulfonic acid)
CID 88789240
silver 3-nitrobenzenesulfonate
CID 139842266
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
4-nitrobenzenesulfonic acid
CID 160847002
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954

Frequently Asked Questions

What is the IUPAC name of azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride?
The IUPAC name of azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride (CID 22643857) is azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride.
What is the SMILES notation for azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride?
The canonical SMILES for azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride is N#[NH+].O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.[Cl-].
What is the InChIKey of azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride?
The InChIKey is UCVFUGMLZTXRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S.ClH.N2/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;;1-2/h1-4H,(H,10,11,12);1H;.
What are the key properties of azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride?
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride has a molecular weight of 267.65 g/mol, XLogP of -3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride is sourced from PubChem (CID 22643857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).