3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid

C10H8BrF3O2S — CID 134621767

IUPAC3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(SC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H8BrF3O2S/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1,3,5H,2,4H2,(H,15,16)
InChIKeyYULXPZQBZKTGOB-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.08
Rot. Bonds4

About 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid

3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid (PubChem CID 134621767) has the molecular formula C10H8BrF3O2S and a molecular weight of 329.14 g/mol. Its IUPAC name is 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
PubChem CID134621767
Molecular FormulaC10H8BrF3O2S
Molecular Weight329.14 g/mol
Exact Mass327.94
IUPAC Name3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(SC(F)(F)F)c(Br)c1
InChIInChI=1S/C10H8BrF3O2S/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1,3,5H,2,4H2,(H,15,16)
InChIKeyYULXPZQBZKTGOB-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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Related Compounds

3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
3-[3-bromo-4-(fluoromethyl)phenyl]propanoic acid
CID 84710394
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 166641421
1-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 134615533
3-[4-bromo-3-(hydroxymethyl)phenyl]propanoic acid
CID 134622122
2-[3-bromo-4-cyano-5-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 134625427
3-(3-bromo-4-cyclopentylphenyl)propanoic acid
CID 117478585
1-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640694
1-bromo-3-[5-(bromomethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166641164
3-[2-methyl-3-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 135743410
1-[3-(bromomethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640703
3-[4-(2-fluoro-2-oxoacetyl)phenyl]propanoic acid
CID 167258997

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid (CID 134621767) is 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid is O=C(O)CCc1ccc(SC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The InChIKey is YULXPZQBZKTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2S/c11-7-5-6(2-4-9(15)16)1-3-8(7)17-10(12,13)14/h1,3,5H,2,4H2,(H,15,16).
What are the key properties of 3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
3-[3-bromo-4-(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-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 134621767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).