3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

C15H15F3O3S — CID 171973645

IUPAC3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCOc1cc(C(F)(F)F)ccc1C1=CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H15F3O3S/c1-21-14-8-10(15(16,17)18)2-5-13(14)9-6-11-3-4-12(7-9)22(11,19)20/h2,5-6,8,11-12H,3-4,7H2,1H3
InChIKeyZXJHDCAAYJBNEI-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.45
Rot. Bonds2

About 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide

3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (PubChem CID 171973645) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.

Molecular Properties

Compound Name3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
PubChem CID171973645
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Name3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide
SMILESCOc1cc(C(F)(F)F)ccc1C1=CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C15H15F3O3S/c1-21-14-8-10(15(16,17)18)2-5-13(14)9-6-11-3-4-12(7-9)22(11,19)20/h2,5-6,8,11-12H,3-4,7H2,1H3
InChIKeyZXJHDCAAYJBNEI-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The IUPAC name of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide (CID 171973645) is 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide.
What is the SMILES notation for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The canonical SMILES for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is COc1cc(C(F)(F)F)ccc1C1=CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
The InChIKey is ZXJHDCAAYJBNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-21-14-8-10(15(16,17)18)2-5-13(14)9-6-11-3-4-12(7-9)22(11,19)20/h2,5-6,8,11-12H,3-4,7H2,1H3.
What are the key properties of 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide?
3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide has a molecular weight of 332.34 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-(trifluoromethyl)phenyl]-8λ6-thiabicyclo[3.2.1]oct-2-ene 8,8-dioxide is sourced from PubChem (CID 171973645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).