3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene

C17H12BrFO2S2 — CID 18183344

IUPAC3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
SMILESCS(=O)(=O)c1ccc(-c2cscc2-c2ccc(Br)cc2)cc1F
InChIInChI=1S/C17H12BrFO2S2/c1-23(20,21)17-7-4-12(8-16(17)19)15-10-22-9-14(15)11-2-5-13(18)6-3-11/h2-10H,1H3
InChIKeyLIFDEQHOFZBLRR-UHFFFAOYSA-N
MW411.32 g/mol
LogP5.39
Rot. Bonds3

About 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene

3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene (PubChem CID 18183344) has the molecular formula C17H12BrFO2S2 and a molecular weight of 411.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene.

Molecular Properties

Compound Name3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
PubChem CID18183344
Molecular FormulaC17H12BrFO2S2
Molecular Weight411.32 g/mol
Exact Mass409.94
IUPAC Name3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene
SMILESCS(=O)(=O)c1ccc(-c2cscc2-c2ccc(Br)cc2)cc1F
InChIInChI=1S/C17H12BrFO2S2/c1-23(20,21)17-7-4-12(8-16(17)19)15-10-22-9-14(15)11-2-5-13(18)6-3-11/h2-10H,1H3
InChIKeyLIFDEQHOFZBLRR-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 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene?
The IUPAC name of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene (CID 18183344) is 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene.
What is the SMILES notation for 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene?
The canonical SMILES for 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene is CS(=O)(=O)c1ccc(-c2cscc2-c2ccc(Br)cc2)cc1F.
What is the InChIKey of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene?
The InChIKey is LIFDEQHOFZBLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFO2S2/c1-23(20,21)17-7-4-12(8-16(17)19)15-10-22-9-14(15)11-2-5-13(18)6-3-11/h2-10H,1H3.
What are the key properties of 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene?
3-(4-bromophenyl)-4-(3-fluoro-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 3-(4-bromophenyl)-4-(3-fluoro-4-methylsulfonylphenyl)thiophene is sourced from PubChem (CID 18183344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).