3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid

C11H8N4O3S2 — CID 141086571

IUPAC3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-n2nnnc2-c2cccs2)c1
InChIInChI=1S/C11H8N4O3S2/c16-20(17,18)9-4-1-3-8(7-9)15-11(12-13-14-15)10-5-2-6-19-10/h1-7H,(H,16,17,18)
InChIKeyDYFYGRGODOORON-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.64
Rot. Bonds3

About 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid

3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid (PubChem CID 141086571) has the molecular formula C11H8N4O3S2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid
PubChem CID141086571
Molecular FormulaC11H8N4O3S2
Molecular Weight308.34 g/mol
Exact Mass308.00
IUPAC Name3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(-n2nnnc2-c2cccs2)c1
InChIInChI=1S/C11H8N4O3S2/c16-20(17,18)9-4-1-3-8(7-9)15-11(12-13-14-15)10-5-2-6-19-10/h1-7H,(H,16,17,18)
InChIKeyDYFYGRGODOORON-UHFFFAOYSA-N
XLogP1.64
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid?
The IUPAC name of 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid (CID 141086571) is 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid.
What is the SMILES notation for 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid?
The canonical SMILES for 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid is O=S(=O)(O)c1cccc(-n2nnnc2-c2cccs2)c1.
What is the InChIKey of 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid?
The InChIKey is DYFYGRGODOORON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S2/c16-20(17,18)9-4-1-3-8(7-9)15-11(12-13-14-15)10-5-2-6-19-10/h1-7H,(H,16,17,18).
What are the key properties of 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid?
3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid has a molecular weight of 308.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-thiophen-2-yltetrazol-1-yl)benzenesulfonic acid is sourced from PubChem (CID 141086571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).