2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid

C9H10N2O7S — CID 12922890

IUPAC2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
SMILESCc1c(C)c([N+](=O)[O-])c(S(=O)(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O7S/c1-4-5(2)8(11(14)15)9(19(16,17)18)6(3)7(4)10(12)13/h1-3H3,(H,16,17,18)
InChIKeyOSIGDRSNJYXSDV-UHFFFAOYSA-N
MW290.25 g/mol
LogP1.67
Rot. Bonds3

About 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid

2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid (PubChem CID 12922890) has the molecular formula C9H10N2O7S and a molecular weight of 290.25 g/mol. Its IUPAC name is 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid.

Molecular Properties

Compound Name2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
PubChem CID12922890
Molecular FormulaC9H10N2O7S
Molecular Weight290.25 g/mol
Exact Mass290.02
IUPAC Name2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid
SMILESCc1c(C)c([N+](=O)[O-])c(S(=O)(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O7S/c1-4-5(2)8(11(14)15)9(19(16,17)18)6(3)7(4)10(12)13/h1-3H3,(H,16,17,18)
InChIKeyOSIGDRSNJYXSDV-UHFFFAOYSA-N
XLogP1.67
TPSA140.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid?
The IUPAC name of 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid (CID 12922890) is 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid.
What is the SMILES notation for 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid?
The canonical SMILES for 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid is Cc1c(C)c([N+](=O)[O-])c(S(=O)(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid?
The InChIKey is OSIGDRSNJYXSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O7S/c1-4-5(2)8(11(14)15)9(19(16,17)18)6(3)7(4)10(12)13/h1-3H3,(H,16,17,18).
What are the key properties of 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid?
2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid has a molecular weight of 290.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-3,6-dinitrobenzenesulfonic acid is sourced from PubChem (CID 12922890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).