3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

C13H9F3N2O3S — CID 68898671

IUPAC3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)21-10-5-3-4-9(8-10)18-12-7-2-1-6-11(12)17-22(18,19)20/h1-8,17H
InChIKeyYZIAVCGKUAJLLX-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.39
Rot. Bonds2

About 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide

3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (PubChem CID 68898671) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
PubChem CID68898671
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
SMILESO=S1(=O)Nc2ccccc2N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H9F3N2O3S/c14-13(15,16)21-10-5-3-4-9(8-10)18-12-7-2-1-6-11(12)17-22(18,19)20/h1-8,17H
InChIKeyYZIAVCGKUAJLLX-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide (CID 68898671) is 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is O=S1(=O)Nc2ccccc2N1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
The InChIKey is YZIAVCGKUAJLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c14-13(15,16)21-10-5-3-4-9(8-10)18-12-7-2-1-6-11(12)17-22(18,19)20/h1-8,17H.
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide?
3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide has a molecular weight of 330.29 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide is sourced from PubChem (CID 68898671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).