sodium hydroxy(thiadiazol-4-yl)methanesulfonate

C3H3N2NaO4S2 — CID 130592513

IUPACsodium hydroxy(thiadiazol-4-yl)methanesulfonate
SMILESO=S(=O)([O-])C(O)c1csnn1.[Na+]
InChIInChI=1S/C3H4N2O4S2.Na/c6-3(11(7,8)9)2-1-10-5-4-2;/h1,3,6H,(H,7,8,9);/q;+1/p-1
InChIKeyJSXQPQNNZDDGMI-UHFFFAOYSA-M
MW218.19 g/mol
LogP-3.92
Rot. Bonds2

About sodium hydroxy(thiadiazol-4-yl)methanesulfonate

sodium hydroxy(thiadiazol-4-yl)methanesulfonate (PubChem CID 130592513) has the molecular formula C3H3N2NaO4S2 and a molecular weight of 218.19 g/mol. Its IUPAC name is sodium hydroxy(thiadiazol-4-yl)methanesulfonate.

Molecular Properties

Compound Namesodium hydroxy(thiadiazol-4-yl)methanesulfonate
PubChem CID130592513
Molecular FormulaC3H3N2NaO4S2
Molecular Weight218.19 g/mol
Exact Mass217.94
IUPAC Namesodium hydroxy(thiadiazol-4-yl)methanesulfonate
SMILESO=S(=O)([O-])C(O)c1csnn1.[Na+]
InChIInChI=1S/C3H4N2O4S2.Na/c6-3(11(7,8)9)2-1-10-5-4-2;/h1,3,6H,(H,7,8,9);/q;+1/p-1
InChIKeyJSXQPQNNZDDGMI-UHFFFAOYSA-M
XLogP-3.92
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-3.92
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 sodium hydroxy(thiadiazol-4-yl)methanesulfonate?
The IUPAC name of sodium hydroxy(thiadiazol-4-yl)methanesulfonate (CID 130592513) is sodium hydroxy(thiadiazol-4-yl)methanesulfonate.
What is the SMILES notation for sodium hydroxy(thiadiazol-4-yl)methanesulfonate?
The canonical SMILES for sodium hydroxy(thiadiazol-4-yl)methanesulfonate is O=S(=O)([O-])C(O)c1csnn1.[Na+].
What is the InChIKey of sodium hydroxy(thiadiazol-4-yl)methanesulfonate?
The InChIKey is JSXQPQNNZDDGMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4N2O4S2.Na/c6-3(11(7,8)9)2-1-10-5-4-2;/h1,3,6H,(H,7,8,9);/q;+1/p-1.
What are the key properties of sodium hydroxy(thiadiazol-4-yl)methanesulfonate?
sodium hydroxy(thiadiazol-4-yl)methanesulfonate has a molecular weight of 218.19 g/mol, XLogP of -3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy(thiadiazol-4-yl)methanesulfonate is sourced from PubChem (CID 130592513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).