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

C7H4NNaO3S — CID 23675258

IUPACsodium 1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=S1(=O)N=C([O-])c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyWINXNKPZLFISPD-UHFFFAOYSA-M
MW205.17 g/mol
LogP-3.50
Rot. Bonds

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

sodium 1,1-dioxo-1,2-benzothiazol-3-olate (PubChem CID 23675258) has the molecular formula C7H4NNaO3S and a molecular weight of 205.17 g/mol. Its IUPAC name is sodium 1,1-dioxo-1,2-benzothiazol-3-olate.

Molecular Properties

Compound Namesodium 1,1-dioxo-1,2-benzothiazol-3-olate
PubChem CID23675258
Molecular FormulaC7H4NNaO3S
Molecular Weight205.17 g/mol
Exact Mass204.98
IUPAC Namesodium 1,1-dioxo-1,2-benzothiazol-3-olate
SMILESO=S1(=O)N=C([O-])c2ccccc21.[Na+]
InChIInChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1
InChIKeyWINXNKPZLFISPD-UHFFFAOYSA-M
XLogP-3.50
TPSA69.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-3.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 1,1-dioxo-1,2-benzothiazol-3-olate
CID 23694166
carbon monoxide;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis(ruthenium(1+))
CID 11585754
bis(1,1-dioxo-1,2-benzothiazol-3-olate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
CID 139194629
copper;bis(1,1-dioxo-1,2-benzothiazol-3-olate);bis([6-(hydroxymethyl)-2-pyridinyl]methanol);dihydrate
CID 139058426
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331
bis(1,1-dioxo-1,2-benzothiazol-3-olate);1,1-dioxo-1,2-benzothiazol-3-one;iron(2+);tris(1,10-phenanthroline);hexahydrate
CID 139058078
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-1-methylhydrazine
CID 676521
sodium 4-methyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-olate
CID 44891109
3-propyl-1,2-benzothiazole 1,1-dioxide
CID 135384944
3-pyridin-2-yl-1,2-benzothiazole 1,1-dioxide
CID 125491611
3-azido-1,2-benzothiazole 1,1-dioxide
CID 3250992
N-(2,5-dimethylpyrrol-1-yl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 79107428

Frequently Asked Questions

What is the IUPAC name of sodium 1,1-dioxo-1,2-benzothiazol-3-olate?
The IUPAC name of sodium 1,1-dioxo-1,2-benzothiazol-3-olate (CID 23675258) is sodium 1,1-dioxo-1,2-benzothiazol-3-olate.
What is the SMILES notation for sodium 1,1-dioxo-1,2-benzothiazol-3-olate?
The canonical SMILES for sodium 1,1-dioxo-1,2-benzothiazol-3-olate is O=S1(=O)N=C([O-])c2ccccc21.[Na+].
What is the InChIKey of sodium 1,1-dioxo-1,2-benzothiazol-3-olate?
The InChIKey is WINXNKPZLFISPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 1,1-dioxo-1,2-benzothiazol-3-olate?
sodium 1,1-dioxo-1,2-benzothiazol-3-olate has a molecular weight of 205.17 g/mol, XLogP of -3.50, 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 is sourced from PubChem (CID 23675258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).