1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene

C24H16N2O6S3 — CID 71326517

IUPAC1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(S(=O)(=O)c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C24H16N2O6S3/c27-25(28)17-1-5-19(6-2-17)33-21-9-13-23(14-10-21)35(31,32)24-15-11-22(12-16-24)34-20-7-3-18(4-8-20)26(29)30/h1-16H
InChIKeyACZTTXMGEQGRHE-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.64
Rot. Bonds8

About 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene

1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene (PubChem CID 71326517) has the molecular formula C24H16N2O6S3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
PubChem CID71326517
Molecular FormulaC24H16N2O6S3
Molecular Weight524.60 g/mol
Exact Mass524.02
IUPAC Name1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(S(=O)(=O)c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C24H16N2O6S3/c27-25(28)17-1-5-19(6-2-17)33-21-9-13-23(14-10-21)35(31,32)24-15-11-22(12-16-24)34-20-7-3-18(4-8-20)26(29)30/h1-16H
InChIKeyACZTTXMGEQGRHE-UHFFFAOYSA-N
XLogP6.64
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.64
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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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
(4-nitrophenyl)sulfonylchloranium
CID 23587686
cesium 4-nitrobenzenesulfonate
CID 101283504

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene?
The IUPAC name of 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene (CID 71326517) is 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene.
What is the SMILES notation for 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene?
The canonical SMILES for 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene is O=[N+]([O-])c1ccc(Sc2ccc(S(=O)(=O)c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene?
The InChIKey is ACZTTXMGEQGRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O6S3/c27-25(28)17-1-5-19(6-2-17)33-21-9-13-23(14-10-21)35(31,32)24-15-11-22(12-16-24)34-20-7-3-18(4-8-20)26(29)30/h1-16H.
What are the key properties of 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene?
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene has a molecular weight of 524.60 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene is sourced from PubChem (CID 71326517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).