2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene

C23H23F3O3S — CID 70200284

IUPAC2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(C(F)(F)F)c3)CC3(CCCCC3)O2)cc1
InChIInChI=1S/C23H23F3O3S/c1-30(27,28)19-10-8-16(9-11-19)21-20(15-22(29-21)12-3-2-4-13-22)17-6-5-7-18(14-17)23(24,25)26/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyIKYLCFAQIZLHSM-UHFFFAOYSA-N
MW436.50 g/mol
LogP6.10
Rot. Bonds3

About 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene

2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene (PubChem CID 70200284) has the molecular formula C23H23F3O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene
PubChem CID70200284
Molecular FormulaC23H23F3O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene
SMILESCS(=O)(=O)c1ccc(C2=C(c3cccc(C(F)(F)F)c3)CC3(CCCCC3)O2)cc1
InChIInChI=1S/C23H23F3O3S/c1-30(27,28)19-10-8-16(9-11-19)21-20(15-22(29-21)12-3-2-4-13-22)17-6-5-7-18(14-17)23(24,25)26/h5-11,14H,2-4,12-13,15H2,1H3
InChIKeyIKYLCFAQIZLHSM-UHFFFAOYSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-2-methyl-5-(4-methylsulfonylphenyl)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 11339258
US9771320, Example 18
CID 118212163
US9771320, Example 3
CID 118212172
US9771320, Example 1
CID 118212778
US9771320, Example 73
CID 118220699
US9771320, Example 126
CID 118220702
US9771320, Example 129
CID 118220711
US9771320, Example 11
CID 118220813
US9771320, Example 77
CID 118220887
US9771320, Example 108
CID 118220987
2,2-Dimethyl-4-[3-(trifluoromethyl)phenyl]-5-[4-(methylsulfonyl)phenyl]-2,3-dihydrofuran-3-one
CID 10024534
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene (CID 70200284) is 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene is CS(=O)(=O)c1ccc(C2=C(c3cccc(C(F)(F)F)c3)CC3(CCCCC3)O2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene?
The InChIKey is IKYLCFAQIZLHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O3S/c1-30(27,28)19-10-8-16(9-11-19)21-20(15-22(29-21)12-3-2-4-13-22)17-6-5-7-18(14-17)23(24,25)26/h5-11,14H,2-4,12-13,15H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene?
2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene has a molecular weight of 436.50 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3-[3-(trifluoromethyl)phenyl]-1-oxaspiro[4.5]dec-2-ene is sourced from PubChem (CID 70200284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).