2,4-dinitrobenzenesulfonic acid;dihydrate

C6H8N2O9S — CID 2724588

IUPAC2,4-dinitrobenzenesulfonic acid;dihydrate
SMILESO.O.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O7S.2H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;;/h1-3H,(H,13,14,15);2*1H2
InChIKeyNONUFBPOKYHACM-UHFFFAOYSA-N
MW284.20 g/mol
LogP-0.90
Rot. Bonds3

About 2,4-dinitrobenzenesulfonic acid;dihydrate

2,4-dinitrobenzenesulfonic acid;dihydrate (PubChem CID 2724588) has the molecular formula C6H8N2O9S and a molecular weight of 284.20 g/mol. Its IUPAC name is 2,4-dinitrobenzenesulfonic acid;dihydrate.

Molecular Properties

Compound Name2,4-dinitrobenzenesulfonic acid;dihydrate
PubChem CID2724588
Molecular FormulaC6H8N2O9S
Molecular Weight284.20 g/mol
Exact Mass284.00
IUPAC Name2,4-dinitrobenzenesulfonic acid;dihydrate
SMILESO.O.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O7S.2H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;;/h1-3H,(H,13,14,15);2*1H2
InChIKeyNONUFBPOKYHACM-UHFFFAOYSA-N
XLogP-0.90
TPSA203.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 5-0.90
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-dinitrobenzenesulfonic acid;dihydrate?
The IUPAC name of 2,4-dinitrobenzenesulfonic acid;dihydrate (CID 2724588) is 2,4-dinitrobenzenesulfonic acid;dihydrate.
What is the SMILES notation for 2,4-dinitrobenzenesulfonic acid;dihydrate?
The canonical SMILES for 2,4-dinitrobenzenesulfonic acid;dihydrate is O.O.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dinitrobenzenesulfonic acid;dihydrate?
The InChIKey is NONUFBPOKYHACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O7S.2H2O/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12;;/h1-3H,(H,13,14,15);2*1H2.
What are the key properties of 2,4-dinitrobenzenesulfonic acid;dihydrate?
2,4-dinitrobenzenesulfonic acid;dihydrate has a molecular weight of 284.20 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitrobenzenesulfonic acid;dihydrate is sourced from PubChem (CID 2724588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).