zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate

C7H5NO7S2Zn — CID 174966585

IUPACzinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate
SMILESO=C1NS(=O)(=O)c2ccccc21.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C7H5NO3S.H2O4S.Zn/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-5(2,3)4;/h1-4H,(H,8,9);(H2,1,2,3,4);/q;;+2/p-2
InChIKeySBMUVEDCSYDWMY-UHFFFAOYSA-L
MW344.64 g/mol
LogP-1.22
Rot. Bonds

About zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate

zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate (PubChem CID 174966585) has the molecular formula C7H5NO7S2Zn and a molecular weight of 344.64 g/mol. Its IUPAC name is zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate.

Molecular Properties

Compound Namezinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate
PubChem CID174966585
Molecular FormulaC7H5NO7S2Zn
Molecular Weight344.64 g/mol
Exact Mass342.88
IUPAC Namezinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate
SMILESO=C1NS(=O)(=O)c2ccccc21.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C7H5NO3S.H2O4S.Zn/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-5(2,3)4;/h1-4H,(H,8,9);(H2,1,2,3,4);/q;;+2/p-2
InChIKeySBMUVEDCSYDWMY-UHFFFAOYSA-L
XLogP-1.22
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
CID 174881995
CID 174881995
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763

Frequently Asked Questions

What is the IUPAC name of zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate?
The IUPAC name of zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate (CID 174966585) is zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate.
What is the SMILES notation for zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate?
The canonical SMILES for zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate is O=C1NS(=O)(=O)c2ccccc21.O=S(=O)([O-])[O-].[Zn+2].
What is the InChIKey of zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate?
The InChIKey is SBMUVEDCSYDWMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H5NO3S.H2O4S.Zn/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-5(2,3)4;/h1-4H,(H,8,9);(H2,1,2,3,4);/q;;+2/p-2.
What are the key properties of zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate?
zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate has a molecular weight of 344.64 g/mol, XLogP of -1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;1,1-dioxo-1,2-benzothiazol-3-one;sulfate is sourced from PubChem (CID 174966585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).