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

C20H17N4O3S+ — CID 129143541

IUPAC2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCc1ccc(-[n+]2nc(-c3ccccc3S(=O)(=O)O)nn2-c2ccccc2)cc1
InChIInChI=1S/C20H16N4O3S/c1-15-11-13-17(14-12-15)24-22-20(21-23(24)16-7-3-2-4-8-16)18-9-5-6-10-19(18)28(25,26)27/h2-14H,1H3/p+1
InChIKeySISLKPYLYTWWDT-UHFFFAOYSA-O
MW393.45 g/mol
LogP2.77
Rot. Bonds4

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

2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid (PubChem CID 129143541) has the molecular formula C20H17N4O3S+ and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid
PubChem CID129143541
Molecular FormulaC20H17N4O3S+
Molecular Weight393.45 g/mol
Exact Mass393.10
IUPAC Name2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCc1ccc(-[n+]2nc(-c3ccccc3S(=O)(=O)O)nn2-c2ccccc2)cc1
InChIInChI=1S/C20H16N4O3S/c1-15-11-13-17(14-12-15)24-22-20(21-23(24)16-7-3-2-4-8-16)18-9-5-6-10-19(18)28(25,26)27/h2-14H,1H3/p+1
InChIKeySISLKPYLYTWWDT-UHFFFAOYSA-O
XLogP2.77
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid (CID 129143541) is 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid is Cc1ccc(-[n+]2nc(-c3ccccc3S(=O)(=O)O)nn2-c2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid?
The InChIKey is SISLKPYLYTWWDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16N4O3S/c1-15-11-13-17(14-12-15)24-22-20(21-23(24)16-7-3-2-4-8-16)18-9-5-6-10-19(18)28(25,26)27/h2-14H,1H3/p+1.
What are the key properties of 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid?
2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid has a molecular weight of 393.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-3-phenyltetrazol-2-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).