2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

C14H15NO5S — CID 501090

IUPAC2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1OC
InChIInChI=1S/C14H15NO5S/c1-19-12-7-6-11(9-13(12)20-2)10-21(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKeyZYBOBCNEOFHBOD-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.31
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 501090) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID501090
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1OC
InChIInChI=1S/C14H15NO5S/c1-19-12-7-6-11(9-13(12)20-2)10-21(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3
InChIKeyZYBOBCNEOFHBOD-UHFFFAOYSA-N
XLogP1.31
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
1-[(3,4-dimethoxyphenyl)methyl]-2-oxidoisoquinolin-2-ium
CID 11000922
benzyl 2-(1-oxidopyridin-1-ium-2-yl)sulfonylacetate
CID 12038330
4-(benzenesulfonylmethyl)-1-bromo-2-methoxybenzene
CID 141296183
1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
CID 81188878
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354511
[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819
(4-ethoxy-3-methoxyphenyl)methanesulfonyl chloride
CID 165446004
1-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]methanesulfonamide
CID 46772712

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium (CID 501090) is 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium is COc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is ZYBOBCNEOFHBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-19-12-7-6-11(9-13(12)20-2)10-21(17,18)14-5-3-4-8-15(14)16/h3-9H,10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 309.34 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 501090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).