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

C7H6NNaO4S — CID 23696271

IUPACsodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate
SMILESO.O=S1(=O)N=C([O-])c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1
InChIKeyILJOYZVVZZFIKA-UHFFFAOYSA-M
MW223.19 g/mol
LogP-4.32
Rot. Bonds

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

sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate (PubChem CID 23696271) has the molecular formula C7H6NNaO4S and a molecular weight of 223.19 g/mol. Its IUPAC name is sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate.

Molecular Properties

Compound Namesodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate
PubChem CID23696271
Molecular FormulaC7H6NNaO4S
Molecular Weight223.19 g/mol
Exact Mass222.99
IUPAC Namesodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate
SMILESO.O=S1(=O)N=C([O-])c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1
InChIKeyILJOYZVVZZFIKA-UHFFFAOYSA-M
XLogP-4.32
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 5-4.32
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;hydrate?
The IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate (CID 23696271) is sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate.
What is the SMILES notation for sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate?
The canonical SMILES for sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate is O.O=S1(=O)N=C([O-])c2ccccc21.[Na+].
What is the InChIKey of sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate?
The InChIKey is ILJOYZVVZZFIKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S.Na.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;/h1-4H,(H,8,9);;1H2/q;+1;/p-1.
What are the key properties of sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate?
sodium;1,1-dioxo-1,2-benzothiazol-3-olate;hydrate has a molecular weight of 223.19 g/mol, XLogP of -4.32, 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;hydrate is sourced from PubChem (CID 23696271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).