4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid

C12H12NO3S+ — CID 22918785

IUPAC4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-[n+]2ccccc2)c1
InChIInChI=1S/C12H11NO3S/c1-10-5-6-12(17(14,15)16)11(9-10)13-7-3-2-4-8-13/h2-9H,1H3/p+1
InChIKeyWZEWVFJCPFTNFU-UHFFFAOYSA-O
MW250.30 g/mol
LogP1.52
Rot. Bonds2

About 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid

4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid (PubChem CID 22918785) has the molecular formula C12H12NO3S+ and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid
PubChem CID22918785
Molecular FormulaC12H12NO3S+
Molecular Weight250.30 g/mol
Exact Mass250.05
IUPAC Name4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(-[n+]2ccccc2)c1
InChIInChI=1S/C12H11NO3S/c1-10-5-6-12(17(14,15)16)11(9-10)13-7-3-2-4-8-13/h2-9H,1H3/p+1
InChIKeyWZEWVFJCPFTNFU-UHFFFAOYSA-O
XLogP1.52
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid?
The IUPAC name of 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid (CID 22918785) is 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid?
The canonical SMILES for 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(-[n+]2ccccc2)c1.
What is the InChIKey of 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid?
The InChIKey is WZEWVFJCPFTNFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11NO3S/c1-10-5-6-12(17(14,15)16)11(9-10)13-7-3-2-4-8-13/h2-9H,1H3/p+1.
What are the key properties of 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid?
4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid has a molecular weight of 250.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyridin-1-ium-1-ylbenzenesulfonic acid is sourced from PubChem (CID 22918785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).