2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid

C19H15N4O3S+ — CID 129143528

IUPAC2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1nn(-c2ccccc2)[n+](-c2ccccc2)n1
InChIInChI=1S/C19H14N4O3S/c24-27(25,26)18-14-8-7-13-17(18)19-20-22(15-9-3-1-4-10-15)23(21-19)16-11-5-2-6-12-16/h1-14H/p+1
InChIKeyPUZFRWJGFCXRFW-UHFFFAOYSA-O
MW379.42 g/mol
LogP2.46
Rot. Bonds4

About 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid

2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid (PubChem CID 129143528) has the molecular formula C19H15N4O3S+ and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid
PubChem CID129143528
Molecular FormulaC19H15N4O3S+
Molecular Weight379.42 g/mol
Exact Mass379.09
IUPAC Name2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1-c1nn(-c2ccccc2)[n+](-c2ccccc2)n1
InChIInChI=1S/C19H14N4O3S/c24-27(25,26)18-14-8-7-13-17(18)19-20-22(15-9-3-1-4-10-15)23(21-19)16-11-5-2-6-12-16/h1-14H/p+1
InChIKeyPUZFRWJGFCXRFW-UHFFFAOYSA-O
XLogP2.46
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.46
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-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid?
The IUPAC name of 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid (CID 129143528) is 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid.
What is the SMILES notation for 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid?
The canonical SMILES for 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1-c1nn(-c2ccccc2)[n+](-c2ccccc2)n1.
What is the InChIKey of 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid?
The InChIKey is PUZFRWJGFCXRFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14N4O3S/c24-27(25,26)18-14-8-7-13-17(18)19-20-22(15-9-3-1-4-10-15)23(21-19)16-11-5-2-6-12-16/h1-14H/p+1.
What are the key properties of 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid?
2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid has a molecular weight of 379.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-diphenyltetrazol-2-ium-5-yl)benzenesulfonic acid is sourced from PubChem (CID 129143528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).