2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid

C9H7F3O3S — CID 23274413

IUPAC2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3S/c10-9(11,12)16-7-3-1-2-6(4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyRIZBPBLWEKUPGL-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.76
Rot. Bonds4

About 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid

2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid (PubChem CID 23274413) has the molecular formula C9H7F3O3S and a molecular weight of 252.21 g/mol. Its IUPAC name is 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid
PubChem CID23274413
Molecular FormulaC9H7F3O3S
Molecular Weight252.21 g/mol
Exact Mass252.01
IUPAC Name2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C9H7F3O3S/c10-9(11,12)16-7-3-1-2-6(4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKeyRIZBPBLWEKUPGL-UHFFFAOYSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid (CID 23274413) is 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid is O=C(O)COc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid?
The InChIKey is RIZBPBLWEKUPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3S/c10-9(11,12)16-7-3-1-2-6(4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14).
What are the key properties of 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid?
2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid has a molecular weight of 252.21 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethylsulfanyl)phenoxy]acetic acid is sourced from PubChem (CID 23274413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).