(6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate

C8H3BrF3NO3S2 — CID 146289365

IUPAC(6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nsc2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C8H3BrF3NO3S2/c9-4-1-2-5-6(3-4)17-13-7(5)16-18(14,15)8(10,11)12/h1-3H
InChIKeyAYOUSCQASDJXRH-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.29
Rot. Bonds2

About (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate

(6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate (PubChem CID 146289365) has the molecular formula C8H3BrF3NO3S2 and a molecular weight of 362.15 g/mol. Its IUPAC name is (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
PubChem CID146289365
Molecular FormulaC8H3BrF3NO3S2
Molecular Weight362.15 g/mol
Exact Mass360.87
IUPAC Name(6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1nsc2cc(Br)ccc12)C(F)(F)F
InChIInChI=1S/C8H3BrF3NO3S2/c9-4-1-2-5-6(3-4)17-13-7(5)16-18(14,15)8(10,11)12/h1-3H
InChIKeyAYOUSCQASDJXRH-UHFFFAOYSA-N
XLogP3.29
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.29
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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Related Compounds

1,2-Benzothiazol-3-yl trifluoromethanesulfonate
CID 18959454
Trifluoro-methanesulfonic acid 3-(4-bromo-phenyl)-benzo[d]isothiazol-6-yl ester
CID 57428076
(5-Fluoro-1,2-benzothiazol-3-yl) trifluoromethanesulfonate
CID 130153425
1,2-Benzothiazol-3-yl methanesulfonate
CID 87605938
6-Bromo-3-methoxy-1,2-benzothiazole
CID 83680243

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate (CID 146289365) is (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate is O=S(=O)(Oc1nsc2cc(Br)ccc12)C(F)(F)F.
What is the InChIKey of (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
The InChIKey is AYOUSCQASDJXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO3S2/c9-4-1-2-5-6(3-4)17-13-7(5)16-18(14,15)8(10,11)12/h1-3H.
What are the key properties of (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate?
(6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate has a molecular weight of 362.15 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1,2-benzothiazol-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 146289365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).