1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene

C12H8N2O4S4 — CID 11090037

IUPAC1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
SMILESO=[N+]([O-])c1ccc(SSSSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S4/c15-13(16)9-1-5-11(6-2-9)19-21-22-20-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKeyRJUNNCGDHAXMRR-UHFFFAOYSA-N
MW372.47 g/mol
LogP5.60
Rot. Bonds7

About 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene

1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene (PubChem CID 11090037) has the molecular formula C12H8N2O4S4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
PubChem CID11090037
Molecular FormulaC12H8N2O4S4
Molecular Weight372.47 g/mol
Exact Mass371.94
IUPAC Name1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
SMILESO=[N+]([O-])c1ccc(SSSSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8N2O4S4/c15-13(16)9-1-5-11(6-2-9)19-21-22-20-12-7-3-10(4-8-12)14(17)18/h1-8H
InChIKeyRJUNNCGDHAXMRR-UHFFFAOYSA-N
XLogP5.60
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
1-(dichloromethylsulfanyl)-4-nitrobenzene
CID 21224746
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
CID 59711141
CID 59711141
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
CID 171061621

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene?
The IUPAC name of 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene (CID 11090037) is 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene.
What is the SMILES notation for 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene?
The canonical SMILES for 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene is O=[N+]([O-])c1ccc(SSSSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene?
The InChIKey is RJUNNCGDHAXMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S4/c15-13(16)9-1-5-11(6-2-9)19-21-22-20-12-7-3-10(4-8-12)14(17)18/h1-8H.
What are the key properties of 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene?
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene has a molecular weight of 372.47 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene is sourced from PubChem (CID 11090037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).