1,3-benzothiazol-5-yl trifluoromethanesulfonate

C8H4F3NO3S2 — CID 142781273

IUPAC1,3-benzothiazol-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2scnc2c1)C(F)(F)F
InChIInChI=1S/C8H4F3NO3S2/c9-8(10,11)17(13,14)15-5-1-2-7-6(3-5)12-4-16-7/h1-4H
InChIKeyPTYPTDFTSCKPEZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.52
Rot. Bonds2

About 1,3-benzothiazol-5-yl trifluoromethanesulfonate

1,3-benzothiazol-5-yl trifluoromethanesulfonate (PubChem CID 142781273) has the molecular formula C8H4F3NO3S2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 1,3-benzothiazol-5-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name1,3-benzothiazol-5-yl trifluoromethanesulfonate
PubChem CID142781273
Molecular FormulaC8H4F3NO3S2
Molecular Weight283.25 g/mol
Exact Mass282.96
IUPAC Name1,3-benzothiazol-5-yl trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2scnc2c1)C(F)(F)F
InChIInChI=1S/C8H4F3NO3S2/c9-8(10,11)17(13,14)15-5-1-2-7-6(3-5)12-4-16-7/h1-4H
InChIKeyPTYPTDFTSCKPEZ-UHFFFAOYSA-N
XLogP2.52
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-benzothiazol-5-yl trifluoromethanesulfonate?
The IUPAC name of 1,3-benzothiazol-5-yl trifluoromethanesulfonate (CID 142781273) is 1,3-benzothiazol-5-yl trifluoromethanesulfonate.
What is the SMILES notation for 1,3-benzothiazol-5-yl trifluoromethanesulfonate?
The canonical SMILES for 1,3-benzothiazol-5-yl trifluoromethanesulfonate is O=S(=O)(Oc1ccc2scnc2c1)C(F)(F)F.
What is the InChIKey of 1,3-benzothiazol-5-yl trifluoromethanesulfonate?
The InChIKey is PTYPTDFTSCKPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO3S2/c9-8(10,11)17(13,14)15-5-1-2-7-6(3-5)12-4-16-7/h1-4H.
What are the key properties of 1,3-benzothiazol-5-yl trifluoromethanesulfonate?
1,3-benzothiazol-5-yl trifluoromethanesulfonate has a molecular weight of 283.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-5-yl trifluoromethanesulfonate is sourced from PubChem (CID 142781273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).