2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid

C5H2F3NO5S2 — CID 91251375

IUPAC2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(OS(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C5H2F3NO5S2/c6-5(7,8)16(12,13)14-4-9-1-2(15-4)3(10)11/h1H,(H,10,11)
InChIKeyWQYQWXYPOSYHAS-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.07
Rot. Bonds3

About 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid

2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid (PubChem CID 91251375) has the molecular formula C5H2F3NO5S2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid
PubChem CID91251375
Molecular FormulaC5H2F3NO5S2
Molecular Weight277.20 g/mol
Exact Mass276.93
IUPAC Name2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(OS(=O)(=O)C(F)(F)F)s1
InChIInChI=1S/C5H2F3NO5S2/c6-5(7,8)16(12,13)14-4-9-1-2(15-4)3(10)11/h1H,(H,10,11)
InChIKeyWQYQWXYPOSYHAS-UHFFFAOYSA-N
XLogP1.07
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid (CID 91251375) is 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(OS(=O)(=O)C(F)(F)F)s1.
What is the InChIKey of 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid?
The InChIKey is WQYQWXYPOSYHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO5S2/c6-5(7,8)16(12,13)14-4-9-1-2(15-4)3(10)11/h1H,(H,10,11).
What are the key properties of 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid?
2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid has a molecular weight of 277.20 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonyloxy)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 91251375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).