2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate

C13H14ClNO3S — CID 10990220

IUPAC2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESC[n+]1ccccc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
InChIKeyKWNGIKVZXFFZNN-UHFFFAOYSA-M
MW299.78 g/mol
LogP2.06
Rot. Bonds1

About 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate

2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 10990220) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate
PubChem CID10990220
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate
SMILESC[n+]1ccccc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1
InChIKeyKWNGIKVZXFFZNN-UHFFFAOYSA-M
XLogP2.06
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate (CID 10990220) is 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate is C[n+]1ccccc1Cl.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is KWNGIKVZXFFZNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C6H7ClN/c1-6-2-4-7(5-3-6)11(8,9)10;1-8-5-3-2-4-6(8)7/h2-5H,1H3,(H,8,9,10);2-5H,1H3/q;+1/p-1.
What are the key properties of 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate?
2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 299.78 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-methylpyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 10990220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).