1-benzylpyridin-1-ium-3-sulfonate;hydron

C12H12NO3S+ — CID 101092227

IUPAC1-benzylpyridin-1-ium-3-sulfonate;hydron
SMILESO=S(=O)([O-])c1ccc[n+](Cc2ccccc2)c1.[H+]
InChIInChI=1S/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1
InChIKeyBUHVHBJRTMUDGJ-UHFFFAOYSA-O
MW250.30 g/mol
LogP1.04
Rot. Bonds3

About 1-benzylpyridin-1-ium-3-sulfonate;hydron

1-benzylpyridin-1-ium-3-sulfonate;hydron (PubChem CID 101092227) has the molecular formula C12H12NO3S+ and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-3-sulfonate;hydron.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-3-sulfonate;hydron
PubChem CID101092227
Molecular FormulaC12H12NO3S+
Molecular Weight250.30 g/mol
Exact Mass250.05
IUPAC Name1-benzylpyridin-1-ium-3-sulfonate;hydron
SMILESO=S(=O)([O-])c1ccc[n+](Cc2ccccc2)c1.[H+]
InChIInChI=1S/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1
InChIKeyBUHVHBJRTMUDGJ-UHFFFAOYSA-O
XLogP1.04
TPSA61.08 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 ≤ 51.04
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

1-benzylpyridin-1-ium-2-sulfonate
CID 18965746
1-benzylpyridin-1-ium;copper
CID 175162288
benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
CID 87282076
2-(1-benzylpyridin-1-ium-3-yl)ethanol
CID 18725033
benzenesulfonate;cadmium(2+)
CID 22604243
benzenesulfonate;thorium(4+)
CID 158251260
aluminum;benzene;benzenesulfonate
CID 174875104
1-benzylpyridin-1-ium;ethane
CID 90840399
benzene;benzenesulfonate;ethane
CID 157453988
calcium;benzenesulfonate;hydrate
CID 21150224
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
benzenesulfonate;ethane
CID 91434520

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-3-sulfonate;hydron?
The IUPAC name of 1-benzylpyridin-1-ium-3-sulfonate;hydron (CID 101092227) is 1-benzylpyridin-1-ium-3-sulfonate;hydron.
What is the SMILES notation for 1-benzylpyridin-1-ium-3-sulfonate;hydron?
The canonical SMILES for 1-benzylpyridin-1-ium-3-sulfonate;hydron is O=S(=O)([O-])c1ccc[n+](Cc2ccccc2)c1.[H+].
What is the InChIKey of 1-benzylpyridin-1-ium-3-sulfonate;hydron?
The InChIKey is BUHVHBJRTMUDGJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11NO3S/c14-17(15,16)12-7-4-8-13(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2/p+1.
What are the key properties of 1-benzylpyridin-1-ium-3-sulfonate;hydron?
1-benzylpyridin-1-ium-3-sulfonate;hydron has a molecular weight of 250.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-3-sulfonate;hydron is sourced from PubChem (CID 101092227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).