cesium 4-nitrobenzenesulfonate

C6H4CsNO5S — CID 101283504

IUPACcesium 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)[O-])cc1.[Cs+]
InChIInChI=1S/C6H5NO5S.Cs/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
InChIKeyZFTBWQOAKYTGJD-UHFFFAOYSA-M
MW335.07 g/mol
LogP-2.50
Rot. Bonds2

About cesium 4-nitrobenzenesulfonate

cesium 4-nitrobenzenesulfonate (PubChem CID 101283504) has the molecular formula C6H4CsNO5S and a molecular weight of 335.07 g/mol. Its IUPAC name is cesium 4-nitrobenzenesulfonate.

Molecular Properties

Compound Namecesium 4-nitrobenzenesulfonate
PubChem CID101283504
Molecular FormulaC6H4CsNO5S
Molecular Weight335.07 g/mol
Exact Mass334.89
IUPAC Namecesium 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)[O-])cc1.[Cs+]
InChIInChI=1S/C6H5NO5S.Cs/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1
InChIKeyZFTBWQOAKYTGJD-UHFFFAOYSA-M
XLogP-2.50
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.07
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze cesium 4-nitrobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitrobenzenesulfonic acid
CID 160847002
(4-nitrophenyl)sulfonylchloranium
CID 23587686
silver 3-nitrobenzenesulfonate
CID 139842266
dipotassium;nitrobenzene;sulfate
CID 161002663
1-(disulfanylsulfonyl)-4-nitrobenzene
CID 175845674
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
CID 87359197
CID 87359197
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
CID 59711141
CID 59711141
CID 70381437
CID 70381437
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
difluoro-methyl-(4-nitrophenyl)-λ4-sulfane
CID 174821452

Frequently Asked Questions

What is the IUPAC name of cesium 4-nitrobenzenesulfonate?
The IUPAC name of cesium 4-nitrobenzenesulfonate (CID 101283504) is cesium 4-nitrobenzenesulfonate.
What is the SMILES notation for cesium 4-nitrobenzenesulfonate?
The canonical SMILES for cesium 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)[O-])cc1.[Cs+].
What is the InChIKey of cesium 4-nitrobenzenesulfonate?
The InChIKey is ZFTBWQOAKYTGJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5NO5S.Cs/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;/h1-4H,(H,10,11,12);/q;+1/p-1.
What are the key properties of cesium 4-nitrobenzenesulfonate?
cesium 4-nitrobenzenesulfonate has a molecular weight of 335.07 g/mol, XLogP of -2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4-nitrobenzenesulfonate is sourced from PubChem (CID 101283504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).