1-benzyl-2H-pyridin-1-ium-1-sulfonic acid

C12H14NO3S+ — CID 23213267

IUPAC1-benzyl-2H-pyridin-1-ium-1-sulfonic acid
SMILESO=S(=O)(O)[N+]1(Cc2ccccc2)C=CC=CC1
InChIInChI=1S/C12H13NO3S/c14-17(15,16)13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-9H,10-11H2/p+1
InChIKeyGZTYYJRXAYPSLX-UHFFFAOYSA-O
MW252.32 g/mol
LogP1.89
Rot. Bonds3

About 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid

1-benzyl-2H-pyridin-1-ium-1-sulfonic acid (PubChem CID 23213267) has the molecular formula C12H14NO3S+ and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid.

Molecular Properties

Compound Name1-benzyl-2H-pyridin-1-ium-1-sulfonic acid
PubChem CID23213267
Molecular FormulaC12H14NO3S+
Molecular Weight252.32 g/mol
Exact Mass252.07
IUPAC Name1-benzyl-2H-pyridin-1-ium-1-sulfonic acid
SMILESO=S(=O)(O)[N+]1(Cc2ccccc2)C=CC=CC1
InChIInChI=1S/C12H13NO3S/c14-17(15,16)13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-9H,10-11H2/p+1
InChIKeyGZTYYJRXAYPSLX-UHFFFAOYSA-O
XLogP1.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid?
The IUPAC name of 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid (CID 23213267) is 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid.
What is the SMILES notation for 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid?
The canonical SMILES for 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid is O=S(=O)(O)[N+]1(Cc2ccccc2)C=CC=CC1.
What is the InChIKey of 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid?
The InChIKey is GZTYYJRXAYPSLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13NO3S/c14-17(15,16)13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-9H,10-11H2/p+1.
What are the key properties of 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid?
1-benzyl-2H-pyridin-1-ium-1-sulfonic acid has a molecular weight of 252.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2H-pyridin-1-ium-1-sulfonic acid is sourced from PubChem (CID 23213267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).