6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide

C17H10F3N3O3S — CID 71545218

IUPAC6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1
InChIInChI=1S/C17H10F3N3O3S/c18-17(19,20)13-3-1-2-11(8-13)15-10-23(22-21-15)14-4-5-16-12(9-14)6-7-27(24,25)26-16/h1-10H
InChIKeyKWCHTJIVCWOEQW-UHFFFAOYSA-N
MW393.35 g/mol
LogP3.65
Rot. Bonds2

About 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide

6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide (PubChem CID 71545218) has the molecular formula C17H10F3N3O3S and a molecular weight of 393.35 g/mol. Its IUPAC name is 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide.

Molecular Properties

Compound Name6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
PubChem CID71545218
Molecular FormulaC17H10F3N3O3S
Molecular Weight393.35 g/mol
Exact Mass393.04
IUPAC Name6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide
SMILESO=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1
InChIInChI=1S/C17H10F3N3O3S/c18-17(19,20)13-3-1-2-11(8-13)15-10-23(22-21-15)14-4-5-16-12(9-14)6-7-27(24,25)26-16/h1-10H
InChIKeyKWCHTJIVCWOEQW-UHFFFAOYSA-N
XLogP3.65
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The IUPAC name of 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide (CID 71545218) is 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide.
What is the SMILES notation for 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The canonical SMILES for 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide is O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1.
What is the InChIKey of 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
The InChIKey is KWCHTJIVCWOEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3S/c18-17(19,20)13-3-1-2-11(8-13)15-10-23(22-21-15)14-4-5-16-12(9-14)6-7-27(24,25)26-16/h1-10H.
What are the key properties of 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide?
6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide has a molecular weight of 393.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]-1,2λ6-benzoxathiine 2,2-dioxide is sourced from PubChem (CID 71545218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).