1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid

C14H11NO8S — CID 88605888

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.C7H6O5/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-4H,(H,8,9);1-2,8-10H,(H,11,12)
InChIKeyFQIOCPDZMFDWEW-UHFFFAOYSA-N
MW353.31 g/mol
LogP0.62
Rot. Bonds1

About 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid

1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid (PubChem CID 88605888) has the molecular formula C14H11NO8S and a molecular weight of 353.31 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid
PubChem CID88605888
Molecular FormulaC14H11NO8S
Molecular Weight353.31 g/mol
Exact Mass353.02
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)c1cc(O)c(O)c(O)c1.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.C7H6O5/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-4H,(H,8,9);1-2,8-10H,(H,11,12)
InChIKeyFQIOCPDZMFDWEW-UHFFFAOYSA-N
XLogP0.62
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid (CID 88605888) is 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid is O=C(O)c1cc(O)c(O)c(O)c1.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid?
The InChIKey is FQIOCPDZMFDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.C7H6O5/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;8-4-1-3(7(11)12)2-5(9)6(4)10/h1-4H,(H,8,9);1-2,8-10H,(H,11,12).
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid?
1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid has a molecular weight of 353.31 g/mol, XLogP of 0.62, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 88605888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).