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

C20H16N5O5S+ — CID 129143550

IUPAC2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
SMILESCc1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H15N5O5S/c1-14-6-8-15(9-7-14)23-21-20(18-4-2-3-5-19(18)31(28,29)30)22-24(23)16-10-12-17(13-11-16)25(26)27/h2-13H,1H3/p+1
InChIKeyPWDYIDIVAOMLOA-UHFFFAOYSA-O
MW438.45 g/mol
LogP2.67
Rot. Bonds5

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

2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid (PubChem CID 129143550) has the molecular formula C20H16N5O5S+ and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
PubChem CID129143550
Molecular FormulaC20H16N5O5S+
Molecular Weight438.45 g/mol
Exact Mass438.09
IUPAC Name2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid
SMILESCc1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H15N5O5S/c1-14-6-8-15(9-7-14)23-21-20(18-4-2-3-5-19(18)31(28,29)30)22-24(23)16-10-12-17(13-11-16)25(26)27/h2-13H,1H3/p+1
InChIKeyPWDYIDIVAOMLOA-UHFFFAOYSA-O
XLogP2.67
TPSA132.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.67
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-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid (CID 129143550) is 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid is Cc1ccc(-n2nc(-c3ccccc3S(=O)(=O)O)n[n+]2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
The InChIKey is PWDYIDIVAOMLOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15N5O5S/c1-14-6-8-15(9-7-14)23-21-20(18-4-2-3-5-19(18)31(28,29)30)22-24(23)16-10-12-17(13-11-16)25(26)27/h2-13H,1H3/p+1.
What are the key properties of 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid?
2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid has a molecular weight of 438.45 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-3-(4-nitrophenyl)tetrazol-3-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).