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

C19H14F4O3S2 — CID 18183374

IUPAC3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene
SMILESCc1cc(-c2cscc2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H14F4O3S2/c1-11-7-12(3-5-17(11)26-19(21,22)23)14-9-27-10-15(14)13-4-6-18(16(20)8-13)28(2,24)25/h3-10H,1-2H3
InChIKeyNFHYWDHNCDVFHE-UHFFFAOYSA-N
MW430.44 g/mol
LogP5.83
Rot. Bonds4

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

3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene (PubChem CID 18183374) has the molecular formula C19H14F4O3S2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene.

Molecular Properties

Compound Name3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene
PubChem CID18183374
Molecular FormulaC19H14F4O3S2
Molecular Weight430.44 g/mol
Exact Mass430.03
IUPAC Name3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene
SMILESCc1cc(-c2cscc2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C19H14F4O3S2/c1-11-7-12(3-5-17(11)26-19(21,22)23)14-9-27-10-15(14)13-4-6-18(16(20)8-13)28(2,24)25/h3-10H,1-2H3
InChIKeyNFHYWDHNCDVFHE-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-difluorophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183335
3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
CID 18183344
3-(3,5-difluoro-4-methylsulfonylphenyl)-4-(3,4-dimethylphenyl)thiophene
CID 22746938
2-fluoro-4-[4-(4-methylphenyl)thiophen-3-yl]benzenesulfonamide
CID 139972035
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene
CID 22747373
2,6-difluoro-4-[3-[3-methyl-4-(trifluoromethoxy)phenyl]-4-pyridinyl]benzenesulfonamide
CID 23090611
2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene
CID 58902883
4-[6-(3-fluoro-4-methylsulfonylphenyl)-2,3-dimethylphenyl]-1,3-thiazole
CID 173279631
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
2,5-difluoro-4-[4-[3-methyl-4-(trifluoromethoxy)phenyl]-5-oxo-2H-furan-3-yl]benzenesulfonamide
CID 22745443
4-[4-(4-chlorophenyl)thiophen-3-yl]-2-fluorobenzenesulfonamide
CID 139972120

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene?
The IUPAC name of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene (CID 18183374) is 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene.
What is the SMILES notation for 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene?
The canonical SMILES for 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene is Cc1cc(-c2cscc2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene?
The InChIKey is NFHYWDHNCDVFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4O3S2/c1-11-7-12(3-5-17(11)26-19(21,22)23)14-9-27-10-15(14)13-4-6-18(16(20)8-13)28(2,24)25/h3-10H,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene?
3-(3-fluoro-4-methylsulfonylphenyl)-4-[3-methyl-4-(trifluoromethoxy)phenyl]thiophene has a molecular weight of 430.44 g/mol, XLogP of 5.83, 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-methyl-4-(trifluoromethoxy)phenyl]thiophene is sourced from PubChem (CID 18183374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).