2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium

C13H12N2O5S — CID 12857681

IUPAC2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C13H12N2O5S/c1-10(11-5-7-12(8-6-11)15(17)18)21(19,20)13-4-2-3-9-14(13)16/h2-10H,1H3
InChIKeyKBMMZAMFHUCSIK-UHFFFAOYSA-N
MW308.32 g/mol
LogP1.76
Rot. Bonds4

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

2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium (PubChem CID 12857681) has the molecular formula C13H12N2O5S and a molecular weight of 308.32 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
PubChem CID12857681
Molecular FormulaC13H12N2O5S
Molecular Weight308.32 g/mol
Exact Mass308.05
IUPAC Name2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
SMILESCC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc[n+]1[O-]
InChIInChI=1S/C13H12N2O5S/c1-10(11-5-7-12(8-6-11)15(17)18)21(19,20)13-4-2-3-9-14(13)16/h2-10H,1H3
InChIKeyKBMMZAMFHUCSIK-UHFFFAOYSA-N
XLogP1.76
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium (CID 12857681) is 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium is CC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc[n+]1[O-].
What is the InChIKey of 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
The InChIKey is KBMMZAMFHUCSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-10(11-5-7-12(8-6-11)15(17)18)21(19,20)13-4-2-3-9-14(13)16/h2-10H,1H3.
What are the key properties of 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium?
2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium has a molecular weight of 308.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 12857681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).