trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate

C5H4F3NO3S2 — CID 174969022

IUPACtrifluoromethyl 1,3-thiazol-2-ylmethanesulfonate
SMILESO=S(=O)(Cc1nccs1)OC(F)(F)F
InChIInChI=1S/C5H4F3NO3S2/c6-5(7,8)12-14(10,11)3-4-9-1-2-13-4/h1-2H,3H2
InChIKeyLCRARURGLONAKW-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.51
Rot. Bonds3

About trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate

trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate (PubChem CID 174969022) has the molecular formula C5H4F3NO3S2 and a molecular weight of 247.22 g/mol. Its IUPAC name is trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate.

Molecular Properties

Compound Nametrifluoromethyl 1,3-thiazol-2-ylmethanesulfonate
PubChem CID174969022
Molecular FormulaC5H4F3NO3S2
Molecular Weight247.22 g/mol
Exact Mass246.96
IUPAC Nametrifluoromethyl 1,3-thiazol-2-ylmethanesulfonate
SMILESO=S(=O)(Cc1nccs1)OC(F)(F)F
InChIInChI=1S/C5H4F3NO3S2/c6-5(7,8)12-14(10,11)3-4-9-1-2-13-4/h1-2H,3H2
InChIKeyLCRARURGLONAKW-UHFFFAOYSA-N
XLogP1.51
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate?
The IUPAC name of trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate (CID 174969022) is trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate.
What is the SMILES notation for trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate?
The canonical SMILES for trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate is O=S(=O)(Cc1nccs1)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate?
The InChIKey is LCRARURGLONAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO3S2/c6-5(7,8)12-14(10,11)3-4-9-1-2-13-4/h1-2H,3H2.
What are the key properties of trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate?
trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate has a molecular weight of 247.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 1,3-thiazol-2-ylmethanesulfonate is sourced from PubChem (CID 174969022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).