2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid

C4H2F3NO3S2 — CID 21459849

IUPAC2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C4H2F3NO3S2/c5-4(6,7)3-8-1-2(12-3)13(9,10)11/h1H,(H,9,10,11)
InChIKeyKGGMNYVPSQHELG-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.41
Rot. Bonds1

About 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid

2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid (PubChem CID 21459849) has the molecular formula C4H2F3NO3S2 and a molecular weight of 233.19 g/mol. Its IUPAC name is 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid
PubChem CID21459849
Molecular FormulaC4H2F3NO3S2
Molecular Weight233.19 g/mol
Exact Mass232.94
IUPAC Name2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C4H2F3NO3S2/c5-4(6,7)3-8-1-2(12-3)13(9,10)11/h1H,(H,9,10,11)
InChIKeyKGGMNYVPSQHELG-UHFFFAOYSA-N
XLogP1.41
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid?
The IUPAC name of 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid (CID 21459849) is 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid.
What is the SMILES notation for 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid?
The canonical SMILES for 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid is O=S(=O)(O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid?
The InChIKey is KGGMNYVPSQHELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3NO3S2/c5-4(6,7)3-8-1-2(12-3)13(9,10)11/h1H,(H,9,10,11).
What are the key properties of 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid?
2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid has a molecular weight of 233.19 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-1,3-thiazole-5-sulfonic acid is sourced from PubChem (CID 21459849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).