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

C10H9F3O3S — CID 62395244

IUPAC3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8,14H,5H2,(H,15,16)
InChIKeyUQCRGMFRYDNHBQ-UHFFFAOYSA-N
MW266.24 g/mol
LogP2.81
Rot. Bonds4

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

3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid (PubChem CID 62395244) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
PubChem CID62395244
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
SMILESO=C(O)CC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8,14H,5H2,(H,15,16)
InChIKeyUQCRGMFRYDNHBQ-UHFFFAOYSA-N
XLogP2.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid (CID 62395244) is 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid is O=C(O)CC(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
The InChIKey is UQCRGMFRYDNHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c11-10(12,13)17-7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8,14H,5H2,(H,15,16).
What are the key properties of 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid?
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid has a molecular weight of 266.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid is sourced from PubChem (CID 62395244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).