2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid

C23H16N5O5S+ — CID 129143526

IUPAC2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2cccc3ccccc23)cc1
InChIInChI=1S/C23H15N5O5S/c29-28(30)18-14-12-17(13-15-18)26-24-23(20-9-3-4-11-22(20)34(31,32)33)25-27(26)21-10-5-7-16-6-1-2-8-19(16)21/h1-15H/p+1
InChIKeyNBIJRCXPLDLCPJ-UHFFFAOYSA-O
MW474.48 g/mol
LogP3.52
Rot. Bonds5

About 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid

2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (PubChem CID 129143526) has the molecular formula C23H16N5O5S+ and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
PubChem CID129143526
Molecular FormulaC23H16N5O5S+
Molecular Weight474.48 g/mol
Exact Mass474.09
IUPAC Name2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESO=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2cccc3ccccc23)cc1
InChIInChI=1S/C23H15N5O5S/c29-28(30)18-14-12-17(13-15-18)26-24-23(20-9-3-4-11-22(20)34(31,32)33)25-27(26)21-10-5-7-16-6-1-2-8-19(16)21/h1-15H/p+1
InChIKeyNBIJRCXPLDLCPJ-UHFFFAOYSA-O
XLogP3.52
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (CID 129143526) is 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2cccc3ccccc23)cc1.
What is the InChIKey of 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The InChIKey is NBIJRCXPLDLCPJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15N5O5S/c29-28(30)18-14-12-17(13-15-18)26-24-23(20-9-3-4-11-22(20)34(31,32)33)25-27(26)21-10-5-7-16-6-1-2-8-19(16)21/h1-15H/p+1.
What are the key properties of 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid has a molecular weight of 474.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-naphthalen-1-yl-3-(4-nitrophenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).