potassium;1,3-benzothiazole-2-sulfonate;hydrate

C7H6KNO4S2 — CID 44726049

IUPACpotassium;1,3-benzothiazole-2-sulfonate;hydrate
SMILESO.O=S(=O)([O-])c1nc2ccccc2s1.[K+]
InChIInChI=1S/C7H5NO3S2.K.H2O/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7;;/h1-4H,(H,9,10,11);;1H2/q;+1;/p-1
InChIKeyQOQPMLXKRCUHLA-UHFFFAOYSA-M
MW271.36 g/mol
LogP-2.62
Rot. Bonds1

About potassium;1,3-benzothiazole-2-sulfonate;hydrate

potassium;1,3-benzothiazole-2-sulfonate;hydrate (PubChem CID 44726049) has the molecular formula C7H6KNO4S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is potassium;1,3-benzothiazole-2-sulfonate;hydrate.

Molecular Properties

Compound Namepotassium;1,3-benzothiazole-2-sulfonate;hydrate
PubChem CID44726049
Molecular FormulaC7H6KNO4S2
Molecular Weight271.36 g/mol
Exact Mass270.94
IUPAC Namepotassium;1,3-benzothiazole-2-sulfonate;hydrate
SMILESO.O=S(=O)([O-])c1nc2ccccc2s1.[K+]
InChIInChI=1S/C7H5NO3S2.K.H2O/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7;;/h1-4H,(H,9,10,11);;1H2/q;+1;/p-1
InChIKeyQOQPMLXKRCUHLA-UHFFFAOYSA-M
XLogP-2.62
TPSA101.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium;1,3-benzothiazole-2-sulfonate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
2-[(Z)-2-(benzenesulfonyl)ethenyl]sulfonyl-1,3-benzothiazole
CID 155105423
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
N-(diphosphanyl)-1,3-benzothiazole-2-sulfonamide
CID 59552462
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
2-cyclopentylsulfonyl-1,3-benzothiazole
CID 101459308
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[(1R,2R)-2-fluorocyclopropyl]sulfonyl-1,3-benzothiazole
CID 170903786
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232

Frequently Asked Questions

What is the IUPAC name of potassium;1,3-benzothiazole-2-sulfonate;hydrate?
The IUPAC name of potassium;1,3-benzothiazole-2-sulfonate;hydrate (CID 44726049) is potassium;1,3-benzothiazole-2-sulfonate;hydrate.
What is the SMILES notation for potassium;1,3-benzothiazole-2-sulfonate;hydrate?
The canonical SMILES for potassium;1,3-benzothiazole-2-sulfonate;hydrate is O.O=S(=O)([O-])c1nc2ccccc2s1.[K+].
What is the InChIKey of potassium;1,3-benzothiazole-2-sulfonate;hydrate?
The InChIKey is QOQPMLXKRCUHLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S2.K.H2O/c9-13(10,11)7-8-5-3-1-2-4-6(5)12-7;;/h1-4H,(H,9,10,11);;1H2/q;+1;/p-1.
What are the key properties of potassium;1,3-benzothiazole-2-sulfonate;hydrate?
potassium;1,3-benzothiazole-2-sulfonate;hydrate has a molecular weight of 271.36 g/mol, XLogP of -2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1,3-benzothiazole-2-sulfonate;hydrate is sourced from PubChem (CID 44726049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).