sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate

C7H8NNaO5S — CID 23691045

IUPACsodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate
SMILESO.O.O=S1(=O)N=C([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-5.15
Rot. Bonds

About sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate

sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate (PubChem CID 23691045) 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-3-olate;dihydrate.

Molecular Properties

Compound Namesodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate
PubChem CID23691045
Molecular FormulaC7H8NNaO5S
Molecular Weight241.20 g/mol
Exact Mass241.00
IUPAC Namesodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate
SMILESO.O.O=S1(=O)N=C([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-5.15
TPSA132.56 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 ≤ 5-5.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate?
The IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate (CID 23691045) is sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate.
What is the SMILES notation for sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate?
The canonical SMILES for sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate is O.O.O=S1(=O)N=C([O-])c2ccccc21.[Na+].
What is the InChIKey of sodium;1,1-dioxo-1,2-benzothiazol-3-olate;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-3-olate;dihydrate?
sodium;1,1-dioxo-1,2-benzothiazol-3-olate;dihydrate has a molecular weight of 241.20 g/mol, XLogP of -5.15, 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-3-olate;dihydrate is sourced from PubChem (CID 23691045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).