3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene

C8H4N2O6S3 — CID 13113368

IUPAC3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2sccc2[N+](=O)[O-])s1
InChIInChI=1S/C8H4N2O6S3/c11-9(12)5-3-4-17-8(5)19(15,16)7-2-1-6(18-7)10(13)14/h1-4H
InChIKeyBIEGLXJEKXZKMB-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.46
Rot. Bonds4

About 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene

3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene (PubChem CID 13113368) has the molecular formula C8H4N2O6S3 and a molecular weight of 320.33 g/mol. Its IUPAC name is 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene.

Molecular Properties

Compound Name3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene
PubChem CID13113368
Molecular FormulaC8H4N2O6S3
Molecular Weight320.33 g/mol
Exact Mass319.92
IUPAC Name3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)c2sccc2[N+](=O)[O-])s1
InChIInChI=1S/C8H4N2O6S3/c11-9(12)5-3-4-17-8(5)19(15,16)7-2-1-6(18-7)10(13)14/h1-4H
InChIKeyBIEGLXJEKXZKMB-UHFFFAOYSA-N
XLogP2.46
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene?
The IUPAC name of 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene (CID 13113368) is 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene.
What is the SMILES notation for 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene?
The canonical SMILES for 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene is O=[N+]([O-])c1ccc(S(=O)(=O)c2sccc2[N+](=O)[O-])s1.
What is the InChIKey of 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene?
The InChIKey is BIEGLXJEKXZKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O6S3/c11-9(12)5-3-4-17-8(5)19(15,16)7-2-1-6(18-7)10(13)14/h1-4H.
What are the key properties of 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene?
3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene has a molecular weight of 320.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(5-nitrothiophen-2-yl)sulfonylthiophene is sourced from PubChem (CID 13113368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).