4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium

C15H19NO3S — CID 2724550

IUPAC4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium
SMILESCc1cc(C)[nH+]c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyVEXWNPGPVMYVDU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds1

About 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium

4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium (PubChem CID 2724550) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium
PubChem CID2724550
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium
SMILESCc1cc(C)[nH+]c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyVEXWNPGPVMYVDU-UHFFFAOYSA-N
XLogP2.33
TPSA71.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
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

Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)
CID 466102
1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
4-(2,3,4,6-Tetramethylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10572515
4-[(2,3,4,6-Tetramethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 10716240
1-[4-(Aminosulfonyl)phenyl]-2,4,6-trimethyl-pyridinium perchorate
CID 11581618
4-[(2,4,6-Trimethylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
CID 11675510
4-[2-(2,4,6-Trimethylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
CID 11795548
2,4,6-Trimethylpyridine-3-sulfonic acid
CID 658655
4,6-Dimethyl-2-[(4-methylphenyl)sulfanyl]-3-(methylsulfonyl)pyridine
CID 1480815
4-methyl-N-(6-methylpyridin-2-yl)benzenesulfonamide
CID 3861460
2-(4-Methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10799759
Pyridinium, 2-ethenyl-1-methyl-, 4-methylbenzenesulfonate (1:1)
CID 83624

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium (CID 2724550) is 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium is Cc1cc(C)[nH+]c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium?
The InChIKey is VEXWNPGPVMYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium?
4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium has a molecular weight of 293.39 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2,4,6-trimethylpyridin-1-ium is sourced from PubChem (CID 2724550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).