sodium 2-(tetrazol-1-yl)ethanesulfonate

C3H5N4NaO3S — CID 91647472

IUPACsodium 2-(tetrazol-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCn1cnnn1.[Na+]
InChIInChI=1S/C3H6N4O3S.Na/c8-11(9,10)2-1-7-3-4-5-6-7;/h3H,1-2H2,(H,8,9,10);/q;+1/p-1
InChIKeyJBPXBUHDYYEKRL-UHFFFAOYSA-M
MW200.15 g/mol
LogP-4.78
Rot. Bonds3

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

sodium 2-(tetrazol-1-yl)ethanesulfonate (PubChem CID 91647472) has the molecular formula C3H5N4NaO3S and a molecular weight of 200.15 g/mol. Its IUPAC name is sodium 2-(tetrazol-1-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 2-(tetrazol-1-yl)ethanesulfonate
PubChem CID91647472
Molecular FormulaC3H5N4NaO3S
Molecular Weight200.15 g/mol
Exact Mass200.00
IUPAC Namesodium 2-(tetrazol-1-yl)ethanesulfonate
SMILESO=S(=O)([O-])CCn1cnnn1.[Na+]
InChIInChI=1S/C3H6N4O3S.Na/c8-11(9,10)2-1-7-3-4-5-6-7;/h3H,1-2H2,(H,8,9,10);/q;+1/p-1
InChIKeyJBPXBUHDYYEKRL-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 ≤ 500200.15
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 sodium 2-(tetrazol-1-yl)ethanesulfonate?
The IUPAC name of sodium 2-(tetrazol-1-yl)ethanesulfonate (CID 91647472) is sodium 2-(tetrazol-1-yl)ethanesulfonate.
What is the SMILES notation for sodium 2-(tetrazol-1-yl)ethanesulfonate?
The canonical SMILES for sodium 2-(tetrazol-1-yl)ethanesulfonate is O=S(=O)([O-])CCn1cnnn1.[Na+].
What is the InChIKey of sodium 2-(tetrazol-1-yl)ethanesulfonate?
The InChIKey is JBPXBUHDYYEKRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H6N4O3S.Na/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 sodium 2-(tetrazol-1-yl)ethanesulfonate?
sodium 2-(tetrazol-1-yl)ethanesulfonate has a molecular weight of 200.15 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 sodium 2-(tetrazol-1-yl)ethanesulfonate is sourced from PubChem (CID 91647472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).