2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium

C14H14ClNO3S — CID 12857691

IUPAC2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCc1cc(Cl)ccc1C(C)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C14H14ClNO3S/c1-10-9-12(15)6-7-13(10)11(2)20(18,19)14-5-3-4-8-16(14)17/h3-9,11H,1-2H3
InChIKeyOGZOUIKYJOUFDY-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.82
Rot. Bonds3

About 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium

2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 12857691) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID12857691
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Name2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCc1cc(Cl)ccc1C(C)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C14H14ClNO3S/c1-10-9-12(15)6-7-13(10)11(2)20(18,19)14-5-3-4-8-16(14)17/h3-9,11H,1-2H3
InChIKeyOGZOUIKYJOUFDY-UHFFFAOYSA-N
XLogP2.82
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium (CID 12857691) is 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium is Cc1cc(Cl)ccc1C(C)S(=O)(=O)c1cccc[n+]1[O-].
What is the InChIKey of 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is OGZOUIKYJOUFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-10-9-12(15)6-7-13(10)11(2)20(18,19)14-5-3-4-8-16(14)17/h3-9,11H,1-2H3.
What are the key properties of 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 311.79 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-methylphenyl)ethylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 12857691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).