3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene

C18H12F4O3S2 — CID 18183313

IUPAC3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene
SMILESCS(=O)(=O)c1ccc(-c2cscc2-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C18H12F4O3S2/c1-27(23,24)17-6-5-12(8-16(17)19)15-10-26-9-14(15)11-3-2-4-13(7-11)25-18(20,21)22/h2-10H,1H3
InChIKeyABQIHBFYCPVDNM-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.52
Rot. Bonds4

About 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene

3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene (PubChem CID 18183313) has the molecular formula C18H12F4O3S2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene
PubChem CID18183313
Molecular FormulaC18H12F4O3S2
Molecular Weight416.42 g/mol
Exact Mass416.02
IUPAC Name3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene
SMILESCS(=O)(=O)c1ccc(-c2cscc2-c2cccc(OC(F)(F)F)c2)cc1F
InChIInChI=1S/C18H12F4O3S2/c1-27(23,24)17-6-5-12(8-16(17)19)15-10-26-9-14(15)11-3-2-4-13(7-11)25-18(20,21)22/h2-10H,1H3
InChIKeyABQIHBFYCPVDNM-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene 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-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene?
The IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene (CID 18183313) is 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene?
The canonical SMILES for 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene is CS(=O)(=O)c1ccc(-c2cscc2-c2cccc(OC(F)(F)F)c2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene?
The InChIKey is ABQIHBFYCPVDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4O3S2/c1-27(23,24)17-6-5-12(8-16(17)19)15-10-26-9-14(15)11-3-2-4-13(7-11)25-18(20,21)22/h2-10H,1H3.
What are the key properties of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene?
3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene has a molecular weight of 416.42 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-(trifluoromethoxy)phenyl]thiophene is sourced from PubChem (CID 18183313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).