3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid

C11H8F6O2S2 — CID 166641421

IUPAC3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H8F6O2S2/c12-10(13,14)20-7-3-6(1-2-9(18)19)4-8(5-7)21-11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKeyOAZFTOXCMVJYNZ-UHFFFAOYSA-N
MW350.31 g/mol
LogP4.93
Rot. Bonds5

About 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid

3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid (PubChem CID 166641421) has the molecular formula C11H8F6O2S2 and a molecular weight of 350.31 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
PubChem CID166641421
Molecular FormulaC11H8F6O2S2
Molecular Weight350.31 g/mol
Exact Mass349.99
IUPAC Name3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1
InChIInChI=1S/C11H8F6O2S2/c12-10(13,14)20-7-3-6(1-2-9(18)19)4-8(5-7)21-11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKeyOAZFTOXCMVJYNZ-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-bromo-4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621767
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 166641208
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-1-one
CID 118804095
3-(3,5-difluorophenyl)propanoic acid;fluorobenzene
CID 144589467
3-(3,5-dipropylphenyl)propanoic acid
CID 58963924
3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]propanoic acid
CID 117424978
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
3-bromo-1-[3-methylsulfanyl-5-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134624712
3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
3-[2-bromo-6-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 134621418
1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
CID 118847353

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid (CID 166641421) is 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid is O=C(O)CCc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid?
The InChIKey is OAZFTOXCMVJYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2S2/c12-10(13,14)20-7-3-6(1-2-9(18)19)4-8(5-7)21-11(15,16)17/h3-5H,1-2H2,(H,18,19).
What are the key properties of 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid?
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid has a molecular weight of 350.31 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 166641421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).