sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate

C7H8NNaO5S — CID 517320

IUPACsodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate
SMILESO.O.O=C1[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na.2H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1
InChIKeyAYGJDUHQRFKLBG-UHFFFAOYSA-M
MW241.20 g/mol
LogP-3.74
Rot. Bonds

About sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate

sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate (PubChem CID 517320) has the molecular formula C7H8NNaO5S and a molecular weight of 241.20 g/mol. Its IUPAC name is sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate.

Molecular Properties

Compound Namesodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate
PubChem CID517320
Molecular FormulaC7H8NNaO5S
Molecular Weight241.20 g/mol
Exact Mass241.00
IUPAC Namesodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate
SMILESO.O.O=C1[N-]S(=O)(=O)c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na.2H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1
InChIKeyAYGJDUHQRFKLBG-UHFFFAOYSA-M
XLogP-3.74
TPSA128.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 5-3.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate 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

Saccharin
CID 5143
1,2-Benzisothiazol-3(2H)-one
CID 17520
Sodium saccharin
CID 656582
2-methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
CID 27290
7-Methylsaccharin
CID 19011298
4-(Aminosulfonyl)benzamide
CID 80563
6-Fluoro-1,2-benzothiazol-3(2H)-one
CID 480272
N-Benzylsaccharin
CID 95841
2-(Chloromethyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 2302435
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)acetonitrile
CID 239728
2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CID 706033
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, sodium salt, hydrate
CID 443755

Frequently Asked Questions

What is the IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate?
The IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate (CID 517320) is sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate.
What is the SMILES notation for sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate?
The canonical SMILES for sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate is O.O.O=C1[N-]S(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate?
The InChIKey is AYGJDUHQRFKLBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S.Na.2H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;/h1-4H,(H,8,9);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate?
sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate has a molecular weight of 241.20 g/mol, XLogP of -3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;dihydrate is sourced from PubChem (CID 517320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).