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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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).