3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid

C10H8BrF3O2S — CID 134621418

IUPAC3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1c(Br)cccc1SC(F)(F)F
InChIInChI=1S/C10H8BrF3O2S/c11-7-2-1-3-8(17-10(12,13)14)6(7)4-5-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeySCHMXZMLMYMMNC-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.08
Rot. Bonds4

About 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid

3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid (PubChem CID 134621418) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
PubChem CID134621418
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Name3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1c(Br)cccc1SC(F)(F)F
InChIInChI=1S/C10H8BrF3O2S/c11-7-2-1-3-8(17-10(12,13)14)6(7)4-5-9(15)16/h1-3H,4-5H2,(H,15,16)
InChIKeySCHMXZMLMYMMNC-UHFFFAOYSA-N
XLogP4.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid (CID 134621418) is 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid is O=C(O)CCc1c(Br)cccc1SC(F)(F)F.
What is the InChIKey of 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The InChIKey is SCHMXZMLMYMMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c11-7-2-1-3-8(17-10(12,13)14)6(7)4-5-9(15)16/h1-3H,4-5H2,(H,15,16).
What are the key properties of 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid?
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid has a molecular weight of 329.14 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 134621418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).