cesium 2,5-dimethylbenzenesulfonate

C8H9CsO3S — CID 100951961

IUPACcesium 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)[O-])c1.[Cs+]
InChIInChI=1S/C8H10O3S.Cs/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyFJJXXQMWUMEIIQ-UHFFFAOYSA-M
MW318.13 g/mol
LogP-1.79
Rot. Bonds1

About cesium 2,5-dimethylbenzenesulfonate

cesium 2,5-dimethylbenzenesulfonate (PubChem CID 100951961) has the molecular formula C8H9CsO3S and a molecular weight of 318.13 g/mol. Its IUPAC name is cesium 2,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namecesium 2,5-dimethylbenzenesulfonate
PubChem CID100951961
Molecular FormulaC8H9CsO3S
Molecular Weight318.13 g/mol
Exact Mass317.93
IUPAC Namecesium 2,5-dimethylbenzenesulfonate
SMILESCc1ccc(C)c(S(=O)(=O)[O-])c1.[Cs+]
InChIInChI=1S/C8H10O3S.Cs/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyFJJXXQMWUMEIIQ-UHFFFAOYSA-M
XLogP-1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethylsulfonyl)-1,4-dimethylbenzene
CID 4163708
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
N-(2,6-dimethylphenyl)-2,5-dimethylbenzenesulfonamide
CID 8504690
(2,5-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125424557
dipotassium;2,5-dimethylbenzene-1,3-disulfonate
CID 102504104
N-(2-bromo-5-methylphenyl)-2,5-dimethylbenzenesulfonamide
CID 82757156
bromo-(2,5-dimethylphenyl)-dimethyl-λ4-sulfane
CID 58078191
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
2,5-dimethyl-N-(oxomethylidene)benzenesulfonamide
CID 15232647
1-(2,5-dimethylphenyl)sulfonylpyrrole
CID 22200809

Frequently Asked Questions

What is the IUPAC name of cesium 2,5-dimethylbenzenesulfonate?
The IUPAC name of cesium 2,5-dimethylbenzenesulfonate (CID 100951961) is cesium 2,5-dimethylbenzenesulfonate.
What is the SMILES notation for cesium 2,5-dimethylbenzenesulfonate?
The canonical SMILES for cesium 2,5-dimethylbenzenesulfonate is Cc1ccc(C)c(S(=O)(=O)[O-])c1.[Cs+].
What is the InChIKey of cesium 2,5-dimethylbenzenesulfonate?
The InChIKey is FJJXXQMWUMEIIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S.Cs/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of cesium 2,5-dimethylbenzenesulfonate?
cesium 2,5-dimethylbenzenesulfonate has a molecular weight of 318.13 g/mol, XLogP of -1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2,5-dimethylbenzenesulfonate is sourced from PubChem (CID 100951961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).