2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

C9H7F3O2S — CID 2777902

IUPAC2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyBFDKCZMYQOSTJG-UHFFFAOYSA-N
MW236.21 g/mol
LogP2.93
Rot. Bonds3

About 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 2777902) has the molecular formula C9H7F3O2S and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID2777902
Molecular FormulaC9H7F3O2S
Molecular Weight236.21 g/mol
Exact Mass236.01
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyBFDKCZMYQOSTJG-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 2777902) is 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is O=C(O)Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is BFDKCZMYQOSTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 236.21 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 2777902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).