3-(2,4,6-trinitroanilino)benzenesulfonic acid

C12H8N4O9S — CID 171384828

IUPAC3-(2,4,6-trinitroanilino)benzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O9S/c17-14(18)8-5-10(15(19)20)12(11(6-8)16(21)22)13-7-2-1-3-9(4-7)26(23,24)25/h1-6,13H,(H,23,24,25)
InChIKeyPVAKBKLMQMWYDD-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.40
Rot. Bonds6

About 3-(2,4,6-trinitroanilino)benzenesulfonic acid

3-(2,4,6-trinitroanilino)benzenesulfonic acid (PubChem CID 171384828) has the molecular formula C12H8N4O9S and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-(2,4,6-trinitroanilino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(2,4,6-trinitroanilino)benzenesulfonic acid
PubChem CID171384828
Molecular FormulaC12H8N4O9S
Molecular Weight384.28 g/mol
Exact Mass384.00
IUPAC Name3-(2,4,6-trinitroanilino)benzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O9S/c17-14(18)8-5-10(15(19)20)12(11(6-8)16(21)22)13-7-2-1-3-9(4-7)26(23,24)25/h1-6,13H,(H,23,24,25)
InChIKeyPVAKBKLMQMWYDD-UHFFFAOYSA-N
XLogP2.40
TPSA195.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Disperse Yellow 42
CID 21201
C.I. Acid Orange 3
CID 5284435
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
2-(4-Aminoanilino)-5-nitrobenzenesulphonic acid
CID 3265240
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
4-(dipropylamino)-3,5-dinitro-N-phenyl-benzenesulfonamide
CID 9910120
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
5-((2,4-Dinitrophenyl)amino)-2-(phenylamino)benzenesulfonic acid
CID 3344848
4-(dibutylamino)-3,5-dinitro-N-phenylbenzenesulfonamide
CID 10095298
2,4-Dinitro-N-(4-nitrophenyl)aniline
CID 13774
2,4,6-Trinitro-N-(4-nitrophenyl)aniline
CID 631601
N-(4-((4-(methylsulfonyl)-2,6-dinitrophenyl)amino)phenyl)acetamide
CID 4400416

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trinitroanilino)benzenesulfonic acid?
The IUPAC name of 3-(2,4,6-trinitroanilino)benzenesulfonic acid (CID 171384828) is 3-(2,4,6-trinitroanilino)benzenesulfonic acid.
What is the SMILES notation for 3-(2,4,6-trinitroanilino)benzenesulfonic acid?
The canonical SMILES for 3-(2,4,6-trinitroanilino)benzenesulfonic acid is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(S(=O)(=O)O)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,4,6-trinitroanilino)benzenesulfonic acid?
The InChIKey is PVAKBKLMQMWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O9S/c17-14(18)8-5-10(15(19)20)12(11(6-8)16(21)22)13-7-2-1-3-9(4-7)26(23,24)25/h1-6,13H,(H,23,24,25).
What are the key properties of 3-(2,4,6-trinitroanilino)benzenesulfonic acid?
3-(2,4,6-trinitroanilino)benzenesulfonic acid has a molecular weight of 384.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trinitroanilino)benzenesulfonic acid is sourced from PubChem (CID 171384828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).