3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid

C14H12N4O3S — CID 171351889

IUPAC3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
SMILESCc1ccc(-c2cccc(S(=O)(=O)O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C14H12N4O3S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(19,20)21)13(11)14-15-17-18-16-14/h2-8H,1H3,(H,19,20,21)(H,15,16,17,18)
InChIKeyBKVMNLPRFLXXLN-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.09
Rot. Bonds3

About 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid

3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid (PubChem CID 171351889) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
PubChem CID171351889
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid
SMILESCc1ccc(-c2cccc(S(=O)(=O)O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C14H12N4O3S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(19,20)21)13(11)14-15-17-18-16-14/h2-8H,1H3,(H,19,20,21)(H,15,16,17,18)
InChIKeyBKVMNLPRFLXXLN-UHFFFAOYSA-N
XLogP2.09
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid?
The IUPAC name of 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid (CID 171351889) is 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid?
The canonical SMILES for 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid is Cc1ccc(-c2cccc(S(=O)(=O)O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid?
The InChIKey is BKVMNLPRFLXXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-9-5-7-10(8-6-9)11-3-2-4-12(22(19,20)21)13(11)14-15-17-18-16-14/h2-8H,1H3,(H,19,20,21)(H,15,16,17,18).
What are the key properties of 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid?
3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid has a molecular weight of 316.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(2H-tetrazol-5-yl)benzenesulfonic acid is sourced from PubChem (CID 171351889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).