1-(disulfanylsulfonyl)-4-nitrobenzene

C6H5NO4S3 — CID 175845674

IUPAC1-(disulfanylsulfonyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)SS)cc1
InChIInChI=1S/C6H5NO4S3/c8-7(9)5-1-3-6(4-2-5)14(10,11)13-12/h1-4,12H
InChIKeyRUXVAJVMYTVUKG-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.86
Rot. Bonds3

About 1-(disulfanylsulfonyl)-4-nitrobenzene

1-(disulfanylsulfonyl)-4-nitrobenzene (PubChem CID 175845674) has the molecular formula C6H5NO4S3 and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(disulfanylsulfonyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(disulfanylsulfonyl)-4-nitrobenzene
PubChem CID175845674
Molecular FormulaC6H5NO4S3
Molecular Weight251.31 g/mol
Exact Mass250.94
IUPAC Name1-(disulfanylsulfonyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)SS)cc1
InChIInChI=1S/C6H5NO4S3/c8-7(9)5-1-3-6(4-2-5)14(10,11)13-12/h1-4,12H
InChIKeyRUXVAJVMYTVUKG-UHFFFAOYSA-N
XLogP1.86
TPSA77.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
(4-nitrophenyl)thallium
CID 88798953
CID 87359197
CID 87359197
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
CID 59711141
CID 59711141
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663

Frequently Asked Questions

What is the IUPAC name of 1-(disulfanylsulfonyl)-4-nitrobenzene?
The IUPAC name of 1-(disulfanylsulfonyl)-4-nitrobenzene (CID 175845674) is 1-(disulfanylsulfonyl)-4-nitrobenzene.
What is the SMILES notation for 1-(disulfanylsulfonyl)-4-nitrobenzene?
The canonical SMILES for 1-(disulfanylsulfonyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(S(=O)(=O)SS)cc1.
What is the InChIKey of 1-(disulfanylsulfonyl)-4-nitrobenzene?
The InChIKey is RUXVAJVMYTVUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4S3/c8-7(9)5-1-3-6(4-2-5)14(10,11)13-12/h1-4,12H.
What are the key properties of 1-(disulfanylsulfonyl)-4-nitrobenzene?
1-(disulfanylsulfonyl)-4-nitrobenzene has a molecular weight of 251.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanylsulfonyl)-4-nitrobenzene is sourced from PubChem (CID 175845674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).