5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

C9H7F3N2O4S — CID 91058805

IUPAC5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)5-1-2-6(7(15)3-5)14-4-8(16)13-19(14,17)18/h1-4,13,15-16H
InChIKeyQLCGDYLISHPAQJ-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.42
Rot. Bonds1

About 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol

5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (PubChem CID 91058805) has the molecular formula C9H7F3N2O4S and a molecular weight of 296.23 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.

Molecular Properties

Compound Name5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
PubChem CID91058805
Molecular FormulaC9H7F3N2O4S
Molecular Weight296.23 g/mol
Exact Mass296.01
IUPAC Name5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
SMILESO=S1(=O)NC(O)=CN1c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C9H7F3N2O4S/c10-9(11,12)5-1-2-6(7(15)3-5)14-4-8(16)13-19(14,17)18/h1-4,13,15-16H
InChIKeyQLCGDYLISHPAQJ-UHFFFAOYSA-N
XLogP1.42
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The IUPAC name of 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol (CID 91058805) is 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol.
What is the SMILES notation for 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The canonical SMILES for 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is O=S1(=O)NC(O)=CN1c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
The InChIKey is QLCGDYLISHPAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O4S/c10-9(11,12)5-1-2-6(7(15)3-5)14-4-8(16)13-19(14,17)18/h1-4,13,15-16H.
What are the key properties of 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol?
5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol has a molecular weight of 296.23 g/mol, XLogP of 1.42, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(trifluoromethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol is sourced from PubChem (CID 91058805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).