sodium 2,1,3-benzothiadiazole-4-sulfonate

C6H3N2NaO3S2 — CID 70700530

IUPACsodium 2,1,3-benzothiadiazole-4-sulfonate
SMILESO=S(=O)([O-])c1cccc2nsnc12.[Na+]
InChIInChI=1S/C6H4N2O3S2.Na/c9-13(10,11)5-3-1-2-4-6(5)8-12-7-4;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyDITVNBJVPLNZSO-UHFFFAOYSA-M
MW238.22 g/mol
LogP-2.40
Rot. Bonds1

About sodium 2,1,3-benzothiadiazole-4-sulfonate

sodium 2,1,3-benzothiadiazole-4-sulfonate (PubChem CID 70700530) has the molecular formula C6H3N2NaO3S2 and a molecular weight of 238.22 g/mol. Its IUPAC name is sodium 2,1,3-benzothiadiazole-4-sulfonate.

Molecular Properties

Compound Namesodium 2,1,3-benzothiadiazole-4-sulfonate
PubChem CID70700530
Molecular FormulaC6H3N2NaO3S2
Molecular Weight238.22 g/mol
Exact Mass237.95
IUPAC Namesodium 2,1,3-benzothiadiazole-4-sulfonate
SMILESO=S(=O)([O-])c1cccc2nsnc12.[Na+]
InChIInChI=1S/C6H4N2O3S2.Na/c9-13(10,11)5-3-1-2-4-6(5)8-12-7-4;/h1-3H,(H,9,10,11);/q;+1/p-1
InChIKeyDITVNBJVPLNZSO-UHFFFAOYSA-M
XLogP-2.40
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-2.40
H-Bond Donors ≤ 50
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 sodium 2,1,3-benzothiadiazole-4-sulfonate?
The IUPAC name of sodium 2,1,3-benzothiadiazole-4-sulfonate (CID 70700530) is sodium 2,1,3-benzothiadiazole-4-sulfonate.
What is the SMILES notation for sodium 2,1,3-benzothiadiazole-4-sulfonate?
The canonical SMILES for sodium 2,1,3-benzothiadiazole-4-sulfonate is O=S(=O)([O-])c1cccc2nsnc12.[Na+].
What is the InChIKey of sodium 2,1,3-benzothiadiazole-4-sulfonate?
The InChIKey is DITVNBJVPLNZSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4N2O3S2.Na/c9-13(10,11)5-3-1-2-4-6(5)8-12-7-4;/h1-3H,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2,1,3-benzothiadiazole-4-sulfonate?
sodium 2,1,3-benzothiadiazole-4-sulfonate has a molecular weight of 238.22 g/mol, XLogP of -2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,1,3-benzothiadiazole-4-sulfonate is sourced from PubChem (CID 70700530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).