3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene

C18H13BrF2O2S2 — CID 22747373

IUPAC3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene
SMILESCc1cc(-c2cscc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1Br
InChIInChI=1S/C18H13BrF2O2S2/c1-10-5-11(3-4-15(10)19)13-8-24-9-14(13)12-6-16(20)18(17(21)7-12)25(2,22)23/h3-9H,1-2H3
InChIKeyWFXZACHZLPSHEV-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.83
Rot. Bonds3

About 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene

3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene (PubChem CID 22747373) has the molecular formula C18H13BrF2O2S2 and a molecular weight of 443.33 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene
PubChem CID22747373
Molecular FormulaC18H13BrF2O2S2
Molecular Weight443.33 g/mol
Exact Mass441.95
IUPAC Name3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene
SMILESCc1cc(-c2cscc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1Br
InChIInChI=1S/C18H13BrF2O2S2/c1-10-5-11(3-4-15(10)19)13-8-24-9-14(13)12-6-16(20)18(17(21)7-12)25(2,22)23/h3-9H,1-2H3
InChIKeyWFXZACHZLPSHEV-UHFFFAOYSA-N
XLogP5.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene (CID 22747373) is 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene is Cc1cc(-c2cscc2-c2cc(F)c(S(C)(=O)=O)c(F)c2)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene?
The InChIKey is WFXZACHZLPSHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2O2S2/c1-10-5-11(3-4-15(10)19)13-8-24-9-14(13)12-6-16(20)18(17(21)7-12)25(2,22)23/h3-9H,1-2H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene?
3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene has a molecular weight of 443.33 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-4-(3,5-difluoro-4-methylsulfonylphenyl)thiophene is sourced from PubChem (CID 22747373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).