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

C12H8N4O9S — CID 171384052

IUPAC2-(2,4,6-trinitroanilino)benzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O9S/c17-14(18)7-5-9(15(19)20)12(10(6-7)16(21)22)13-8-3-1-2-4-11(8)26(23,24)25/h1-6,13H,(H,23,24,25)
InChIKeyJBLJMCGFQQPSQW-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.40
Rot. Bonds6

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

2-(2,4,6-trinitroanilino)benzenesulfonic acid (PubChem CID 171384052) has the molecular formula C12H8N4O9S and a molecular weight of 384.28 g/mol. Its IUPAC name is 2-(2,4,6-trinitroanilino)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2,4,6-trinitroanilino)benzenesulfonic acid
PubChem CID171384052
Molecular FormulaC12H8N4O9S
Molecular Weight384.28 g/mol
Exact Mass384.00
IUPAC Name2-(2,4,6-trinitroanilino)benzenesulfonic acid
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8N4O9S/c17-14(18)7-5-9(15(19)20)12(10(6-7)16(21)22)13-8-3-1-2-4-11(8)26(23,24)25/h1-6,13H,(H,23,24,25)
InChIKeyJBLJMCGFQQPSQW-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trinitroanilino)benzenesulfonic acid?
The IUPAC name of 2-(2,4,6-trinitroanilino)benzenesulfonic acid (CID 171384052) is 2-(2,4,6-trinitroanilino)benzenesulfonic acid.
What is the SMILES notation for 2-(2,4,6-trinitroanilino)benzenesulfonic acid?
The canonical SMILES for 2-(2,4,6-trinitroanilino)benzenesulfonic acid is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4,6-trinitroanilino)benzenesulfonic acid?
The InChIKey is JBLJMCGFQQPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O9S/c17-14(18)7-5-9(15(19)20)12(10(6-7)16(21)22)13-8-3-1-2-4-11(8)26(23,24)25/h1-6,13H,(H,23,24,25).
What are the key properties of 2-(2,4,6-trinitroanilino)benzenesulfonic acid?
2-(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 2-(2,4,6-trinitroanilino)benzenesulfonic acid is sourced from PubChem (CID 171384052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).