1-(benzenesulfonyl)-3,5-dinitrobenzene

C12H8N2O6S — CID 15357168

IUPAC1-(benzenesulfonyl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H8N2O6S/c15-13(16)9-6-10(14(17)18)8-12(7-9)21(19,20)11-4-2-1-3-5-11/h1-8H
InChIKeyNJTCJHJEQZEKTI-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.34
Rot. Bonds4

About 1-(benzenesulfonyl)-3,5-dinitrobenzene

1-(benzenesulfonyl)-3,5-dinitrobenzene (PubChem CID 15357168) has the molecular formula C12H8N2O6S and a molecular weight of 308.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3,5-dinitrobenzene.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3,5-dinitrobenzene
PubChem CID15357168
Molecular FormulaC12H8N2O6S
Molecular Weight308.27 g/mol
Exact Mass308.01
IUPAC Name1-(benzenesulfonyl)-3,5-dinitrobenzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H8N2O6S/c15-13(16)9-6-10(14(17)18)8-12(7-9)21(19,20)11-4-2-1-3-5-11/h1-8H
InChIKeyNJTCJHJEQZEKTI-UHFFFAOYSA-N
XLogP2.34
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3,5-dinitrobenzene?
The IUPAC name of 1-(benzenesulfonyl)-3,5-dinitrobenzene (CID 15357168) is 1-(benzenesulfonyl)-3,5-dinitrobenzene.
What is the SMILES notation for 1-(benzenesulfonyl)-3,5-dinitrobenzene?
The canonical SMILES for 1-(benzenesulfonyl)-3,5-dinitrobenzene is O=[N+]([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-3,5-dinitrobenzene?
The InChIKey is NJTCJHJEQZEKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O6S/c15-13(16)9-6-10(14(17)18)8-12(7-9)21(19,20)11-4-2-1-3-5-11/h1-8H.
What are the key properties of 1-(benzenesulfonyl)-3,5-dinitrobenzene?
1-(benzenesulfonyl)-3,5-dinitrobenzene has a molecular weight of 308.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3,5-dinitrobenzene is sourced from PubChem (CID 15357168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).