azane;3-nitrobenzenesulfonic acid

C6H8N2O5S — CID 158094440

IUPACazane;3-nitrobenzenesulfonic acid
SMILESN.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5NO5S.H3N/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);1H3
InChIKeyPYDHQNRJUFGVJL-UHFFFAOYSA-N
MW220.21 g/mol
LogP1.00
Rot. Bonds2

About azane;3-nitrobenzenesulfonic acid

azane;3-nitrobenzenesulfonic acid (PubChem CID 158094440) has the molecular formula C6H8N2O5S and a molecular weight of 220.21 g/mol. Its IUPAC name is azane;3-nitrobenzenesulfonic acid.

Molecular Properties

Compound Nameazane;3-nitrobenzenesulfonic acid
PubChem CID158094440
Molecular FormulaC6H8N2O5S
Molecular Weight220.21 g/mol
Exact Mass220.02
IUPAC Nameazane;3-nitrobenzenesulfonic acid
SMILESN.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C6H5NO5S.H3N/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);1H3
InChIKeyPYDHQNRJUFGVJL-UHFFFAOYSA-N
XLogP1.00
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.21
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
magnesium;hydride;3-nitrobenzenesulfonic acid
CID 175405525
sodium;hydride;3-nitrobenzenesulfonic acid
CID 173005538
azanylidyneazanium;3-nitrobenzenesulfonic acid;chloride
CID 22643857
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 azane;3-nitrobenzenesulfonic acid?
The IUPAC name of azane;3-nitrobenzenesulfonic acid (CID 158094440) is azane;3-nitrobenzenesulfonic acid.
What is the SMILES notation for azane;3-nitrobenzenesulfonic acid?
The canonical SMILES for azane;3-nitrobenzenesulfonic acid is N.O=[N+]([O-])c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of azane;3-nitrobenzenesulfonic acid?
The InChIKey is PYDHQNRJUFGVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO5S.H3N/c8-7(9)5-2-1-3-6(4-5)13(10,11)12;/h1-4H,(H,10,11,12);1H3.
What are the key properties of azane;3-nitrobenzenesulfonic acid?
azane;3-nitrobenzenesulfonic acid has a molecular weight of 220.21 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-nitrobenzenesulfonic acid is sourced from PubChem (CID 158094440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).