potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate

C9H7KN2O3S2 — CID 21052290

IUPACpotassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate
SMILESCc1nnc(-c2cccc(S(=O)(=O)[O-])c2)s1.[K+]
InChIInChI=1S/C9H8N2O3S2.K/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)16(12,13)14;/h2-5H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeySHZUVJRGMUMTGB-UHFFFAOYSA-M
MW294.40 g/mol
LogP-1.58
Rot. Bonds2

About potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate

potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate (PubChem CID 21052290) has the molecular formula C9H7KN2O3S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate.

Molecular Properties

Compound Namepotassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate
PubChem CID21052290
Molecular FormulaC9H7KN2O3S2
Molecular Weight294.40 g/mol
Exact Mass293.95
IUPAC Namepotassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate
SMILESCc1nnc(-c2cccc(S(=O)(=O)[O-])c2)s1.[K+]
InChIInChI=1S/C9H8N2O3S2.K/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)16(12,13)14;/h2-5H,1H3,(H,12,13,14);/q;+1/p-1
InChIKeySHZUVJRGMUMTGB-UHFFFAOYSA-M
XLogP-1.58
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 5-1.58
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 potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate?
The IUPAC name of potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate (CID 21052290) is potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate.
What is the SMILES notation for potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate?
The canonical SMILES for potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate is Cc1nnc(-c2cccc(S(=O)(=O)[O-])c2)s1.[K+].
What is the InChIKey of potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate?
The InChIKey is SHZUVJRGMUMTGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N2O3S2.K/c1-6-10-11-9(15-6)7-3-2-4-8(5-7)16(12,13)14;/h2-5H,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate?
potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate has a molecular weight of 294.40 g/mol, XLogP of -1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonate is sourced from PubChem (CID 21052290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).