[2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite

C19H11IN5O8S2- — CID 59878189

About [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite

[2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite (PubChem CID 59878189) has the molecular formula C19H11IN5O8S2- and a molecular weight of 628.36 g/mol. Its IUPAC name is [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite.

Molecular Properties

• Compound Name: [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite
• PubChem CID: 59878189
• Molecular Formula: C19H11IN5O8S2-
• Molecular Weight: 628.36 g/mol
• Exact Mass: 627.91
• IUPAC Name: [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite
• SMILES: O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(OS(=O)[O-])cc3OS(=O)[O-])nn2-c2ccc(I)cc2)cc1
• InChI: InChI=1S/C19H12IN5O8S2/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(32-34(28)29)11-18(17)33-35(30)31/h1-11H,(H-,28,29,30,31)/p-1
• InChIKey: OMAODMGDSVHKGQ-UHFFFAOYSA-M
• XLogP: 2.07
• TPSA: 176.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.36
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite?

The IUPAC name of [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite (CID 59878189) is [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite.

What is the SMILES notation for [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite?

The canonical SMILES for [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite is O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccc(OS(=O)[O-])cc3OS(=O)[O-])nn2-c2ccc(I)cc2)cc1.

What is the InChIKey of [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite?

The InChIKey is OMAODMGDSVHKGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12IN5O8S2/c20-12-1-3-13(4-2-12)23-21-19(22-24(23)14-5-7-15(8-6-14)25(26)27)17-10-9-16(32-34(28)29)11-18(17)33-35(30)31/h1-11H,(H-,28,29,30,31)/p-1.

What are the key properties of [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite?

[2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite has a molecular weight of 628.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-iodophenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]-5-sulfinatooxyphenyl] sulfite is sourced from PubChem (CID 59878189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).