pyridin-1-ium-1-yl 4-methylbenzenesulfonate

C12H12NO3S+ — CID 14967159

IUPACpyridin-1-ium-1-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2ccccc2)cc1
InChIInChI=1S/C12H12NO3S/c1-11-5-7-12(8-6-11)17(14,15)16-13-9-3-2-4-10-13/h2-10H,1H3/q+1
InChIKeyMZWJATQUOCNEPN-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.10
Rot. Bonds3

About pyridin-1-ium-1-yl 4-methylbenzenesulfonate

pyridin-1-ium-1-yl 4-methylbenzenesulfonate (PubChem CID 14967159) has the molecular formula C12H12NO3S+ and a molecular weight of 250.30 g/mol. Its IUPAC name is pyridin-1-ium-1-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl 4-methylbenzenesulfonate
PubChem CID14967159
Molecular FormulaC12H12NO3S+
Molecular Weight250.30 g/mol
Exact Mass250.05
IUPAC Namepyridin-1-ium-1-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2ccccc2)cc1
InChIInChI=1S/C12H12NO3S/c1-11-5-7-12(8-6-11)17(14,15)16-13-9-3-2-4-10-13/h2-10H,1H3/q+1
InChIKeyMZWJATQUOCNEPN-UHFFFAOYSA-N
XLogP1.10
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
CID 57196524
(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 87212308
CID 172832432
CID 172832432
pyridin-1-ium-1-yl 3-(fluoromethyl)-4-methylbenzenesulfonate
CID 57300387
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
tris(4-methylphenyl)-phenyl-λ4-sulfane
CID 70223944
[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
CID 3351197
8-pyridin-1-ium-1-yloctyl 4-methylbenzenesulfonate
CID 154413682
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
amino 4-methylbenzenesulfonate
CID 10965249

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl 4-methylbenzenesulfonate?
The IUPAC name of pyridin-1-ium-1-yl 4-methylbenzenesulfonate (CID 14967159) is pyridin-1-ium-1-yl 4-methylbenzenesulfonate.
What is the SMILES notation for pyridin-1-ium-1-yl 4-methylbenzenesulfonate?
The canonical SMILES for pyridin-1-ium-1-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[n+]2ccccc2)cc1.
What is the InChIKey of pyridin-1-ium-1-yl 4-methylbenzenesulfonate?
The InChIKey is MZWJATQUOCNEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO3S/c1-11-5-7-12(8-6-11)17(14,15)16-13-9-3-2-4-10-13/h2-10H,1H3/q+1.
What are the key properties of pyridin-1-ium-1-yl 4-methylbenzenesulfonate?
pyridin-1-ium-1-yl 4-methylbenzenesulfonate has a molecular weight of 250.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 14967159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).