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

C10H9F3O3S — CID 83224414

IUPAC2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCOC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-16-8(9(14)15)6-2-4-7(5-3-6)17-10(11,12)13/h2-5,8H,1H3,(H,14,15)
InChIKeyHSPIJBVOIUHZIK-UHFFFAOYSA-N
MW266.24 g/mol
LogP3.07
Rot. Bonds4

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

2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 83224414) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID83224414
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCOC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-16-8(9(14)15)6-2-4-7(5-3-6)17-10(11,12)13/h2-5,8H,1H3,(H,14,15)
InChIKeyHSPIJBVOIUHZIK-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 83224414) is 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is COC(C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is HSPIJBVOIUHZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-16-8(9(14)15)6-2-4-7(5-3-6)17-10(11,12)13/h2-5,8H,1H3,(H,14,15).
What are the key properties of 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 266.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 83224414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).