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

C7H7NNaO4S+ — CID 18324648

IUPACsodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
SMILESO.O=C1NS(=O)(=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;
InChIKeyILJOYZVVZZFIKA-UHFFFAOYSA-N
MW224.19 g/mol
LogP-3.70
Rot. Bonds

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

sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate (PubChem CID 18324648) has the molecular formula C7H7NNaO4S+ and a molecular weight of 224.19 g/mol. Its IUPAC name is sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate.

Molecular Properties

Compound Namesodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
PubChem CID18324648
Molecular FormulaC7H7NNaO4S+
Molecular Weight224.19 g/mol
Exact Mass224.00
IUPAC Namesodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
SMILESO.O=C1NS(=O)(=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;
InChIKeyILJOYZVVZZFIKA-UHFFFAOYSA-N
XLogP-3.70
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 5-3.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
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
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
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
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
CID 174881995
CID 174881995
CID 173388656
CID 173388656

Frequently Asked Questions

What is the IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
The IUPAC name of sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate (CID 18324648) is sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate.
What is the SMILES notation for sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
The canonical SMILES for sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate is O.O=C1NS(=O)(=O)c2ccccc21.[Na+].
What is the InChIKey of sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
The InChIKey is ILJOYZVVZZFIKA-UHFFFAOYSA-N. 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;.
What are the key properties of sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate has a molecular weight of 224.19 g/mol, XLogP of -3.70, 0 rotatable bonds, 1 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-one;hydrate is sourced from PubChem (CID 18324648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).