potassium 2-(tetrazol-1-yl)ethanesulfonate

C3H5KN4O3S — CID 139071298

IUPACpotassium 2-(tetrazol-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCn1cnnn1.[K+]
InChIInChI=1S/C3H6N4O3S.K/c8-11(9,10)2-1-7-3-4-5-6-7;/h3H,1-2H2,(H,8,9,10);/q;+1/p-1
InChIKeyKUVWZHGHHPYBDZ-UHFFFAOYSA-M
MW216.26 g/mol
LogP-4.78
Rot. Bonds3

About potassium 2-(tetrazol-1-yl)ethanesulfonate

potassium 2-(tetrazol-1-yl)ethanesulfonate (PubChem CID 139071298) has the molecular formula C3H5KN4O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is potassium 2-(tetrazol-1-yl)ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-(tetrazol-1-yl)ethanesulfonate
PubChem CID139071298
Molecular FormulaC3H5KN4O3S
Molecular Weight216.26 g/mol
Exact Mass215.97
IUPAC Namepotassium 2-(tetrazol-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCn1cnnn1.[K+]
InChIInChI=1S/C3H6N4O3S.K/c8-11(9,10)2-1-7-3-4-5-6-7;/h3H,1-2H2,(H,8,9,10);/q;+1/p-1
InChIKeyKUVWZHGHHPYBDZ-UHFFFAOYSA-M
XLogP-4.78
TPSA100.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-4.78
H-Bond Donors ≤ 50
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 potassium 2-(tetrazol-1-yl)ethanesulfonate?
The IUPAC name of potassium 2-(tetrazol-1-yl)ethanesulfonate (CID 139071298) is potassium 2-(tetrazol-1-yl)ethanesulfonate.
What is the SMILES notation for potassium 2-(tetrazol-1-yl)ethanesulfonate?
The canonical SMILES for potassium 2-(tetrazol-1-yl)ethanesulfonate is O=S(=O)([O-])CCn1cnnn1.[K+].
What is the InChIKey of potassium 2-(tetrazol-1-yl)ethanesulfonate?
The InChIKey is KUVWZHGHHPYBDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N4O3S.K/c8-11(9,10)2-1-7-3-4-5-6-7;/h3H,1-2H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 2-(tetrazol-1-yl)ethanesulfonate?
potassium 2-(tetrazol-1-yl)ethanesulfonate has a molecular weight of 216.26 g/mol, XLogP of -4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(tetrazol-1-yl)ethanesulfonate is sourced from PubChem (CID 139071298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).