sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate

C4H5N2NaO4S2 — CID 130965335

IUPACsodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate
SMILESCc1nnsc1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6N2O4S2.Na/c1-2-3(11-6-5-2)4(7)12(8,9)10;/h4,7H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyMWUHVZZERXNZDF-UHFFFAOYSA-M
MW232.22 g/mol
LogP-3.61
Rot. Bonds2

About sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate

sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate (PubChem CID 130965335) has the molecular formula C4H5N2NaO4S2 and a molecular weight of 232.22 g/mol. Its IUPAC name is sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate.

Molecular Properties

Compound Namesodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate
PubChem CID130965335
Molecular FormulaC4H5N2NaO4S2
Molecular Weight232.22 g/mol
Exact Mass231.96
IUPAC Namesodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate
SMILESCc1nnsc1C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C4H6N2O4S2.Na/c1-2-3(11-6-5-2)4(7)12(8,9)10;/h4,7H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyMWUHVZZERXNZDF-UHFFFAOYSA-M
XLogP-3.61
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 5-3.61
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-(4-methylthiadiazol-5-yl)methanesulfonate?
The IUPAC name of sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate (CID 130965335) is sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate.
What is the SMILES notation for sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate?
The canonical SMILES for sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate is Cc1nnsc1C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate?
The InChIKey is MWUHVZZERXNZDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6N2O4S2.Na/c1-2-3(11-6-5-2)4(7)12(8,9)10;/h4,7H,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate?
sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate has a molecular weight of 232.22 g/mol, XLogP of -3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hydroxy-(4-methylthiadiazol-5-yl)methanesulfonate is sourced from PubChem (CID 130965335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).