2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate

C13H13ClINO3S — CID 88724148

IUPAC2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Clc1cccc[n+]1CI
InChIInChI=1S/C7H8O3S.C6H6ClIN/c1-6-2-4-7(5-3-6)11(8,9)10;7-6-3-1-2-4-9(6)5-8/h2-5H,1H3,(H,8,9,10);1-4H,5H2/q;+1/p-1
InChIKeyKDESPKFAGKNIJL-UHFFFAOYSA-M
MW425.68 g/mol
LogP2.92
Rot. Bonds2

About 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate

2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate (PubChem CID 88724148) has the molecular formula C13H13ClINO3S and a molecular weight of 425.68 g/mol. Its IUPAC name is 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate
PubChem CID88724148
Molecular FormulaC13H13ClINO3S
Molecular Weight425.68 g/mol
Exact Mass424.93
IUPAC Name2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Clc1cccc[n+]1CI
InChIInChI=1S/C7H8O3S.C6H6ClIN/c1-6-2-4-7(5-3-6)11(8,9)10;7-6-3-1-2-4-9(6)5-8/h2-5H,1H3,(H,8,9,10);1-4H,5H2/q;+1/p-1
InChIKeyKDESPKFAGKNIJL-UHFFFAOYSA-M
XLogP2.92
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.68
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 4-methyl-, compd. with pyridine (1:1)
CID 466102
Pyridine, 4-(2-(4-chlorophenylsulfonyl)ethyl)-, hydrochloride
CID 3050824
2-Fluoro-1-methylpyridinium p-toluenesulfonate
CID 171631
1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
CID 600536
4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 795996
4-methyl-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 651192
6-chloro-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 2433221
4-chloro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 710402
Pyridinium, 1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-, 4-methylbenzenesulfonate (1:1)
CID 112728
6-chloro-N-methyl-N-phenylpyridine-3-sulfonamide
CID 2529980
3-{1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinyl}pyridine
CID 2738276
1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 2738376

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate (CID 88724148) is 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Clc1cccc[n+]1CI.
What is the InChIKey of 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate?
The InChIKey is KDESPKFAGKNIJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C6H6ClIN/c1-6-2-4-7(5-3-6)11(8,9)10;7-6-3-1-2-4-9(6)5-8/h2-5H,1H3,(H,8,9,10);1-4H,5H2/q;+1/p-1.
What are the key properties of 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate?
2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate has a molecular weight of 425.68 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(iodomethyl)pyridin-1-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 88724148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).