pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride

C7H30NNa25O3S — CID 173439945

IUPACpentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
SMILESO=C1NS(=O)(=O)c2ccccc21.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H5NO3S.25Na.25H/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H,(H,8,9);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;25*+1;25*-1
InChIKeyFTXNADDTJWVGCG-UHFFFAOYSA-N
MW783.14 g/mol
LogP-71.97
Rot. Bonds

About pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride

pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride (PubChem CID 173439945) has the molecular formula C7H30NNa25O3S and a molecular weight of 783.14 g/mol. Its IUPAC name is pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride.

Molecular Properties

Compound Namepentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
PubChem CID173439945
Molecular FormulaC7H30NNa25O3S
Molecular Weight783.14 g/mol
Exact Mass782.94
IUPAC Namepentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
SMILESO=C1NS(=O)(=O)c2ccccc21.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H5NO3S.25Na.25H/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H,(H,8,9);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;25*+1;25*-1
InChIKeyFTXNADDTJWVGCG-UHFFFAOYSA-N
XLogP-71.97
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500783.14
LogP ≤ 5-71.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
CID 174881995
CID 174881995
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685

Frequently Asked Questions

What is the IUPAC name of pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride?
The IUPAC name of pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride (CID 173439945) is pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride.
What is the SMILES notation for pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride?
The canonical SMILES for pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride is O=C1NS(=O)(=O)c2ccccc21.[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride?
The InChIKey is FTXNADDTJWVGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.25Na.25H/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h1-4H,(H,8,9);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;25*+1;25*-1.
What are the key properties of pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride?
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride has a molecular weight of 783.14 g/mol, XLogP of -71.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride is sourced from PubChem (CID 173439945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).