5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene

C17H12BrFO2S2 — CID 3177

IUPAC5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
SMILESCS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChIKeyAJFTZWGGHJXZOB-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.39
Rot. Bonds3

About 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene

5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene (PubChem CID 3177) has the molecular formula C17H12BrFO2S2 and a molecular weight of 411.32 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
PubChem CID3177
Molecular FormulaC17H12BrFO2S2
Molecular Weight411.32 g/mol
Exact Mass409.94
IUPAC Name5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene
SMILESCS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3
InChIKeyAJFTZWGGHJXZOB-UHFFFAOYSA-N
XLogP5.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.32
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene (CID 3177) is 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene is CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene?
The InChIKey is AJFTZWGGHJXZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3.
What are the key properties of 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene?
5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene has a molecular weight of 411.32 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophene is sourced from PubChem (CID 3177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).