benzenesulfonate;1,4-dimethylpyridin-1-ium

C13H15NO3S — CID 134158648

IUPACbenzenesulfonate;1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C7H10N.C6H6O3S/c1-7-3-5-8(2)6-4-7;7-10(8,9)6-4-2-1-3-5-6/h3-6H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyUALMTOMNVBJUKH-UHFFFAOYSA-M
MW265.33 g/mol
LogP1.41
Rot. Bonds1

About benzenesulfonate;1,4-dimethylpyridin-1-ium

benzenesulfonate;1,4-dimethylpyridin-1-ium (PubChem CID 134158648) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is benzenesulfonate;1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Namebenzenesulfonate;1,4-dimethylpyridin-1-ium
PubChem CID134158648
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namebenzenesulfonate;1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)cc1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C7H10N.C6H6O3S/c1-7-3-5-8(2)6-4-7;7-10(8,9)6-4-2-1-3-5-6/h3-6H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyUALMTOMNVBJUKH-UHFFFAOYSA-M
XLogP1.41
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
CID 10979250
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
benzenesulfonate;thorium(4+)
CID 158251260
aluminum;benzene;benzenesulfonate
CID 174875104
benzenesulfonate;cadmium(2+)
CID 22604243
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102
calcium;benzenesulfonate;hydrate
CID 21150224

Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;1,4-dimethylpyridin-1-ium?
The IUPAC name of benzenesulfonate;1,4-dimethylpyridin-1-ium (CID 134158648) is benzenesulfonate;1,4-dimethylpyridin-1-ium.
What is the SMILES notation for benzenesulfonate;1,4-dimethylpyridin-1-ium?
The canonical SMILES for benzenesulfonate;1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)cc1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;1,4-dimethylpyridin-1-ium?
The InChIKey is UALMTOMNVBJUKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N.C6H6O3S/c1-7-3-5-8(2)6-4-7;7-10(8,9)6-4-2-1-3-5-6/h3-6H,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of benzenesulfonate;1,4-dimethylpyridin-1-ium?
benzenesulfonate;1,4-dimethylpyridin-1-ium has a molecular weight of 265.33 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 134158648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).