(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate

C9H4F3NO5S — CID 54372980

IUPAC(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate
SMILESO=C1NS(=O)(=O)c2cccc(OC(=O)C(F)(F)F)c21
InChIInChI=1S/C9H4F3NO5S/c10-9(11,12)8(15)18-4-2-1-3-5-6(4)7(14)13-19(5,16)17/h1-3H,(H,13,14)
InChIKeyUUNFMHLJTMKUSD-UHFFFAOYSA-N
MW295.19 g/mol
LogP0.59
Rot. Bonds1

About (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate

(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate (PubChem CID 54372980) has the molecular formula C9H4F3NO5S and a molecular weight of 295.19 g/mol. Its IUPAC name is (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate
PubChem CID54372980
Molecular FormulaC9H4F3NO5S
Molecular Weight295.19 g/mol
Exact Mass294.98
IUPAC Name(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate
SMILESO=C1NS(=O)(=O)c2cccc(OC(=O)C(F)(F)F)c21
InChIInChI=1S/C9H4F3NO5S/c10-9(11,12)8(15)18-4-2-1-3-5-6(4)7(14)13-19(5,16)17/h1-3H,(H,13,14)
InChIKeyUUNFMHLJTMKUSD-UHFFFAOYSA-N
XLogP0.59
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-1,1-dioxo-1,2-benzothiazol-3-one
CID 14984045
(3-hydroxy-2-pyrimidin-5-ylphenyl) 2,2,2-trifluoroacetate
CID 140563087
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 11770128
[2-fluoro-3-(trifluoromethyl)phenyl] 2,2,2-trifluoroacetate
CID 91695328
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
[3-(2,2,2-trifluoroacetyl)oxy-2-[1-(2,2,2-trifluoroacetyl)oxyethenyl]phenyl] 2,2,2-trifluoroacetate
CID 91694735
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
CID 67677158
CID 67677158

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate (CID 54372980) is (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate is O=C1NS(=O)(=O)c2cccc(OC(=O)C(F)(F)F)c21.
What is the InChIKey of (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate?
The InChIKey is UUNFMHLJTMKUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3NO5S/c10-9(11,12)8(15)18-4-2-1-3-5-6(4)7(14)13-19(5,16)17/h1-3H,(H,13,14).
What are the key properties of (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate?
(1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate has a molecular weight of 295.19 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trioxo-1,2-benzothiazol-4-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 54372980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).