1-(tetrazol-1-yl)ethanesulfonic acid

C3H6N4O3S — CID 18935664

IUPAC1-(tetrazol-1-yl)ethanesulfonic acid
SMILESCC(n1cnnn1)S(=O)(=O)O
InChIInChI=1S/C3H6N4O3S/c1-3(11(8,9)10)7-2-4-5-6-7/h2-3H,1H3,(H,8,9,10)
InChIKeyXFJWOEQNZVKYMG-UHFFFAOYSA-N
MW178.17 g/mol
LogP-0.92
Rot. Bonds2

About 1-(tetrazol-1-yl)ethanesulfonic acid

1-(tetrazol-1-yl)ethanesulfonic acid (PubChem CID 18935664) has the molecular formula C3H6N4O3S and a molecular weight of 178.17 g/mol. Its IUPAC name is 1-(tetrazol-1-yl)ethanesulfonic acid.

Molecular Properties

Compound Name1-(tetrazol-1-yl)ethanesulfonic acid
PubChem CID18935664
Molecular FormulaC3H6N4O3S
Molecular Weight178.17 g/mol
Exact Mass178.02
IUPAC Name1-(tetrazol-1-yl)ethanesulfonic acid
SMILESCC(n1cnnn1)S(=O)(=O)O
InChIInChI=1S/C3H6N4O3S/c1-3(11(8,9)10)7-2-4-5-6-7/h2-3H,1H3,(H,8,9,10)
InChIKeyXFJWOEQNZVKYMG-UHFFFAOYSA-N
XLogP-0.92
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.92
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 1-(tetrazol-1-yl)ethanesulfonic acid?
The IUPAC name of 1-(tetrazol-1-yl)ethanesulfonic acid (CID 18935664) is 1-(tetrazol-1-yl)ethanesulfonic acid.
What is the SMILES notation for 1-(tetrazol-1-yl)ethanesulfonic acid?
The canonical SMILES for 1-(tetrazol-1-yl)ethanesulfonic acid is CC(n1cnnn1)S(=O)(=O)O.
What is the InChIKey of 1-(tetrazol-1-yl)ethanesulfonic acid?
The InChIKey is XFJWOEQNZVKYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N4O3S/c1-3(11(8,9)10)7-2-4-5-6-7/h2-3H,1H3,(H,8,9,10).
What are the key properties of 1-(tetrazol-1-yl)ethanesulfonic acid?
1-(tetrazol-1-yl)ethanesulfonic acid has a molecular weight of 178.17 g/mol, XLogP of -0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tetrazol-1-yl)ethanesulfonic acid is sourced from PubChem (CID 18935664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).