2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene

C17H11Br2FO2S2 — CID 15551252

IUPAC2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene
SMILESCS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11Br2FO2S2/c1-24(21,22)13-8-4-11(5-9-13)15-14(16(18)23-17(15)19)10-2-6-12(20)7-3-10/h2-9H,1H3
InChIKeyFNFUHIDPKXGQAG-UHFFFAOYSA-N
MW490.21 g/mol
LogP6.15
Rot. Bonds3

About 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene

2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene (PubChem CID 15551252) has the molecular formula C17H11Br2FO2S2 and a molecular weight of 490.21 g/mol. Its IUPAC name is 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene
PubChem CID15551252
Molecular FormulaC17H11Br2FO2S2
Molecular Weight490.21 g/mol
Exact Mass487.86
IUPAC Name2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene
SMILESCS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)cc2)cc1
InChIInChI=1S/C17H11Br2FO2S2/c1-24(21,22)13-8-4-11(5-9-13)15-14(16(18)23-17(15)19)10-2-6-12(20)7-3-10/h2-9H,1H3
InChIKeyFNFUHIDPKXGQAG-UHFFFAOYSA-N
XLogP6.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.21
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene?
The IUPAC name of 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene (CID 15551252) is 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene.
What is the SMILES notation for 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene?
The canonical SMILES for 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene is CS(=O)(=O)c1ccc(-c2c(Br)sc(Br)c2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene?
The InChIKey is FNFUHIDPKXGQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2FO2S2/c1-24(21,22)13-8-4-11(5-9-13)15-14(16(18)23-17(15)19)10-2-6-12(20)7-3-10/h2-9H,1H3.
What are the key properties of 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene?
2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene has a molecular weight of 490.21 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)thiophene is sourced from PubChem (CID 15551252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).