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

C20H18N5O5S2+ — CID 129143538

IUPAC2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCc1ccc(-[n+]2nc(-c3ccccc3S(=O)(=O)O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H17N5O5S2/c1-14-6-8-15(9-7-14)24-22-20(18-4-2-3-5-19(18)32(28,29)30)23-25(24)16-10-12-17(13-11-16)31(21,26)27/h2-13H,1H3,(H2-,21,26,27,28,29,30)/p+1
InChIKeyGEBFQHYSUKYBBZ-UHFFFAOYSA-O
MW472.53 g/mol
LogP1.41
Rot. Bonds5

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

2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (PubChem CID 129143538) has the molecular formula C20H18N5O5S2+ and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
PubChem CID129143538
Molecular FormulaC20H18N5O5S2+
Molecular Weight472.53 g/mol
Exact Mass472.07
IUPAC Name2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid
SMILESCc1ccc(-[n+]2nc(-c3ccccc3S(=O)(=O)O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H17N5O5S2/c1-14-6-8-15(9-7-14)24-22-20(18-4-2-3-5-19(18)32(28,29)30)23-25(24)16-10-12-17(13-11-16)31(21,26)27/h2-13H,1H3,(H2-,21,26,27,28,29,30)/p+1
InChIKeyGEBFQHYSUKYBBZ-UHFFFAOYSA-O
XLogP1.41
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The IUPAC name of 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid (CID 129143538) is 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is Cc1ccc(-[n+]2nc(-c3ccccc3S(=O)(=O)O)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
The InChIKey is GEBFQHYSUKYBBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H17N5O5S2/c1-14-6-8-15(9-7-14)24-22-20(18-4-2-3-5-19(18)32(28,29)30)23-25(24)16-10-12-17(13-11-16)31(21,26)27/h2-13H,1H3,(H2-,21,26,27,28,29,30)/p+1.
What are the key properties of 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid?
2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid has a molecular weight of 472.53 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-3-(4-sulfamoylphenyl)tetrazol-2-ium-5-yl]benzenesulfonic acid is sourced from PubChem (CID 129143538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).