4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium

C14H17NO3S2 — CID 43833965

IUPAC4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
SMILESCSc1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H10NS.C7H8O3S/c1-8-6-4-3-5-7(8)9-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDWMAQYSHBHOZQY-UHFFFAOYSA-M
MW311.43 g/mol
LogP2.13
Rot. Bonds2

About 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium

4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium (PubChem CID 43833965) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
PubChem CID43833965
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
SMILESCSc1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H10NS.C7H8O3S/c1-8-6-4-3-5-7(8)9-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyDWMAQYSHBHOZQY-UHFFFAOYSA-M
XLogP2.13
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate
CID 88724148
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;1-methyl-2-(phenoxymethyl)pyridin-1-ium
CID 146109823
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium?
The IUPAC name of 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium (CID 43833965) is 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium is CSc1cccc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium?
The InChIKey is DWMAQYSHBHOZQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10NS.C7H8O3S/c1-8-6-4-3-5-7(8)9-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium?
4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium has a molecular weight of 311.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium is sourced from PubChem (CID 43833965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).