2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

C13H13NO4S — CID 501086

IUPAC2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C13H13NO4S/c1-18-12-7-5-11(6-8-12)10-19(16,17)13-4-2-3-9-14(13)15/h2-9H,10H2,1H3
InChIKeyHCFNDGIVYWLTHK-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.30
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 501086) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID501086
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
SMILESCOc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1
InChIInChI=1S/C13H13NO4S/c1-18-12-7-5-11(6-8-12)10-19(16,17)13-4-2-3-9-14(13)15/h2-9H,10H2,1H3
InChIKeyHCFNDGIVYWLTHK-UHFFFAOYSA-N
XLogP1.30
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium (CID 501086) is 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium is COc1ccc(CS(=O)(=O)c2cccc[n+]2[O-])cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is HCFNDGIVYWLTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-12-7-5-11(6-8-12)10-19(16,17)13-4-2-3-9-14(13)15/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium?
2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 279.32 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 501086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).