2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole

C9H3Br3F3NO2S2 — CID 23386816

IUPAC2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=S(=O)(c1nc2cc(C(F)(F)F)ccc2s1)C(Br)(Br)Br
InChIInChI=1S/C9H3Br3F3NO2S2/c10-9(11,12)20(17,18)7-16-5-3-4(8(13,14)15)1-2-6(5)19-7/h1-3H
InChIKeyKNNJUEAQNDXDOL-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.88
Rot. Bonds1

About 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole

2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 23386816) has the molecular formula C9H3Br3F3NO2S2 and a molecular weight of 517.97 g/mol. Its IUPAC name is 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID23386816
Molecular FormulaC9H3Br3F3NO2S2
Molecular Weight517.97 g/mol
Exact Mass514.71
IUPAC Name2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=S(=O)(c1nc2cc(C(F)(F)F)ccc2s1)C(Br)(Br)Br
InChIInChI=1S/C9H3Br3F3NO2S2/c10-9(11,12)20(17,18)7-16-5-3-4(8(13,14)15)1-2-6(5)19-7/h1-3H
InChIKeyKNNJUEAQNDXDOL-UHFFFAOYSA-N
XLogP4.88
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole (CID 23386816) is 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole is O=S(=O)(c1nc2cc(C(F)(F)F)ccc2s1)C(Br)(Br)Br.
What is the InChIKey of 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is KNNJUEAQNDXDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3Br3F3NO2S2/c10-9(11,12)20(17,18)7-16-5-3-4(8(13,14)15)1-2-6(5)19-7/h1-3H.
What are the key properties of 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole?
2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 517.97 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tribromomethylsulfonyl)-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 23386816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).