4-amino-3,5-dinitrobenzenesulfonic acid

C6H5N3O7S — CID 3562834

IUPAC4-amino-3,5-dinitrobenzenesulfonic acid
SMILESNc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,7H2,(H,14,15,16)
InChIKeyQDVQTSSPAQEFEN-UHFFFAOYSA-N
MW263.19 g/mol
LogP0.33
Rot. Bonds3

About 4-amino-3,5-dinitrobenzenesulfonic acid

4-amino-3,5-dinitrobenzenesulfonic acid (PubChem CID 3562834) has the molecular formula C6H5N3O7S and a molecular weight of 263.19 g/mol. Its IUPAC name is 4-amino-3,5-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3,5-dinitrobenzenesulfonic acid
PubChem CID3562834
Molecular FormulaC6H5N3O7S
Molecular Weight263.19 g/mol
Exact Mass262.98
IUPAC Name4-amino-3,5-dinitrobenzenesulfonic acid
SMILESNc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,7H2,(H,14,15,16)
InChIKeyQDVQTSSPAQEFEN-UHFFFAOYSA-N
XLogP0.33
TPSA166.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
CID 131880892
CID 131880892
3,4-dinitrobenzenesulfonic acid
CID 21271067
3-bromo-4-methyl-5-nitrobenzenesulfonic acid
CID 141287889
potassium 4-chloro-3-nitrobenzenesulfonic acid
CID 54600427
6-amino-8-nitronaphthalene-2-sulfonic acid
CID 118985201
5-methylsulfonylbenzene-1,2,3-triamine;4-methylsulfonyl-2,6-dinitroaniline;5-methylsulfonyl-3-nitrobenzene-1,2-diamine
CID 161403923
azane;3-chloro-4-hydroxy-5-nitrobenzenesulfonic acid
CID 170846694
sodium 8-nitronaphthalene-1,3,6-trisulfonic acid
CID 54609415
4-amino-3,5-dinitrobenzenesulfonic acid;4-chlorobenzenesulfonic acid;4-chloro-3,5-dinitrobenzenesulfonic acid;2,5-dichlorobenzenesulfonic acid;4-methyl-3-nitrobenzenesulfonic acid
CID 161153090
4-acetamido-3-iodo-5-nitrobenzenesulfonic acid
CID 89217017

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dinitrobenzenesulfonic acid?
The IUPAC name of 4-amino-3,5-dinitrobenzenesulfonic acid (CID 3562834) is 4-amino-3,5-dinitrobenzenesulfonic acid.
What is the SMILES notation for 4-amino-3,5-dinitrobenzenesulfonic acid?
The canonical SMILES for 4-amino-3,5-dinitrobenzenesulfonic acid is Nc1c([N+](=O)[O-])cc(S(=O)(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3,5-dinitrobenzenesulfonic acid?
The InChIKey is QDVQTSSPAQEFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O7S/c7-6-4(8(10)11)1-3(17(14,15)16)2-5(6)9(12)13/h1-2H,7H2,(H,14,15,16).
What are the key properties of 4-amino-3,5-dinitrobenzenesulfonic acid?
4-amino-3,5-dinitrobenzenesulfonic acid has a molecular weight of 263.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dinitrobenzenesulfonic acid is sourced from PubChem (CID 3562834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).