2-(tetrazol-1-yl)propane-1-sulfonic acid

C4H8N4O3S — CID 54236859

IUPAC2-(tetrazol-1-yl)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)n1cnnn1
InChIInChI=1S/C4H8N4O3S/c1-4(2-12(9,10)11)8-3-5-6-7-8/h3-4H,2H2,1H3,(H,9,10,11)
InChIKeyNQVHPZRYLZTNBO-UHFFFAOYSA-N
MW192.20 g/mol
LogP-0.88
Rot. Bonds3

About 2-(tetrazol-1-yl)propane-1-sulfonic acid

2-(tetrazol-1-yl)propane-1-sulfonic acid (PubChem CID 54236859) has the molecular formula C4H8N4O3S and a molecular weight of 192.20 g/mol. Its IUPAC name is 2-(tetrazol-1-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-(tetrazol-1-yl)propane-1-sulfonic acid
PubChem CID54236859
Molecular FormulaC4H8N4O3S
Molecular Weight192.20 g/mol
Exact Mass192.03
IUPAC Name2-(tetrazol-1-yl)propane-1-sulfonic acid
SMILESCC(CS(=O)(=O)O)n1cnnn1
InChIInChI=1S/C4H8N4O3S/c1-4(2-12(9,10)11)8-3-5-6-7-8/h3-4H,2H2,1H3,(H,9,10,11)
InChIKeyNQVHPZRYLZTNBO-UHFFFAOYSA-N
XLogP-0.88
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(tetrazol-1-yl)propane-1-sulfonic acid?
The IUPAC name of 2-(tetrazol-1-yl)propane-1-sulfonic acid (CID 54236859) is 2-(tetrazol-1-yl)propane-1-sulfonic acid.
What is the SMILES notation for 2-(tetrazol-1-yl)propane-1-sulfonic acid?
The canonical SMILES for 2-(tetrazol-1-yl)propane-1-sulfonic acid is CC(CS(=O)(=O)O)n1cnnn1.
What is the InChIKey of 2-(tetrazol-1-yl)propane-1-sulfonic acid?
The InChIKey is NQVHPZRYLZTNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N4O3S/c1-4(2-12(9,10)11)8-3-5-6-7-8/h3-4H,2H2,1H3,(H,9,10,11).
What are the key properties of 2-(tetrazol-1-yl)propane-1-sulfonic acid?
2-(tetrazol-1-yl)propane-1-sulfonic acid has a molecular weight of 192.20 g/mol, XLogP of -0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tetrazol-1-yl)propane-1-sulfonic acid is sourced from PubChem (CID 54236859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).