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

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Related Compounds

3-[2-methoxy-4-(trifluoromethyl)phenyl]-9-methyl-9-azabicyclo[3.3.1]non-2-ene
CID 171973438
3-[3-fluoro-5-(trifluoromethyl)phenyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171973687
[4-[2-methoxy-4-(trifluoromethyl)phenyl]phenyl]methanamine;hydrochloride
CID 168665249
(2S)-2-[2-methoxy-4-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 171195272
3-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
CID 46317325
6-chloro-4-cyclopropyl-3-[2-methoxy-4-(trifluoromethyl)phenyl]-1,2,4-triazin-5-one
CID 166125302
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
(1R,2S)-2-amino-1-cyclohexyl-2-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol
CID 171271961
[6-[2-methoxy-4-(trifluoromethyl)phenyl]-3-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-4-yl]methanesulfonamide
CID 178140390
3-[2-methyl-4-(trifluoromethyl)phenyl]-9λ4-thiabicyclo[3.3.1]non-2-ene 9-oxide
CID 171974126
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963
N-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 134817377

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).