2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C28H25F3O3S — CID 122188545

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)C1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C28H25F3O3S/c29-28(30,31)34-22-13-17-24(18-14-22)35(32,33)23-15-11-21(12-16-23)27-25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)27/h1-8,13-14,17-18,23H,9-12,15-16H2
InChIKeyCAQNUJOSWDXPOL-UHFFFAOYSA-N
MW498.57 g/mol
LogP6.90
Rot. Bonds3

About 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 122188545) has the molecular formula C28H25F3O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
PubChem CID122188545
Molecular FormulaC28H25F3O3S
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)C1CCC(=C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C28H25F3O3S/c29-28(30,31)34-22-13-17-24(18-14-22)35(32,33)23-15-11-21(12-16-23)27-25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)27/h1-8,13-14,17-18,23H,9-12,15-16H2
InChIKeyCAQNUJOSWDXPOL-UHFFFAOYSA-N
XLogP6.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene 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 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 122188545) is 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is O=S(=O)(c1ccc(OC(F)(F)F)cc1)C1CCC(=C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
The InChIKey is CAQNUJOSWDXPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3O3S/c29-28(30,31)34-22-13-17-24(18-14-22)35(32,33)23-15-11-21(12-16-23)27-25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)27/h1-8,13-14,17-18,23H,9-12,15-16H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?
2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 498.57 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylcyclohexylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 122188545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).