4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one

C7H5NO4S — CID 1486522

IUPAC4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cccc(O)c21
InChIInChI=1S/C7H5NO4S/c9-4-2-1-3-5-6(4)7(10)8-13(5,11)12/h1-3,9H,(H,8,10)
InChIKeyXAPBTHFURNHTFN-UHFFFAOYSA-N
MW199.19 g/mol
LogP-0.18
Rot. Bonds

About 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one

4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 1486522) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID1486522
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)c2cccc(O)c21
InChIInChI=1S/C7H5NO4S/c9-4-2-1-3-5-6(4)7(10)8-13(5,11)12/h1-3,9H,(H,8,10)
InChIKeyXAPBTHFURNHTFN-UHFFFAOYSA-N
XLogP-0.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one (CID 1486522) is 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)c2cccc(O)c21.
What is the InChIKey of 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XAPBTHFURNHTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S/c9-4-2-1-3-5-6(4)7(10)8-13(5,11)12/h1-3,9H,(H,8,10).
What are the key properties of 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one?
4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 199.19 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 1486522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).