2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid

C10H9F3O3S — CID 66957907

IUPAC2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C(F)(F)F)c1SC
InChIInChI=1S/C10H9F3O3S/c1-16-7-5(9(14)15)3-4-6(8(7)17-2)10(11,12)13/h3-4H,1-2H3,(H,14,15)
InChIKeyFLKHAYNGWVIRSS-UHFFFAOYSA-N
MW266.24 g/mol
LogP3.13
Rot. Bonds3

About 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid

2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid (PubChem CID 66957907) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid
PubChem CID66957907
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C(F)(F)F)c1SC
InChIInChI=1S/C10H9F3O3S/c1-16-7-5(9(14)15)3-4-6(8(7)17-2)10(11,12)13/h3-4H,1-2H3,(H,14,15)
InChIKeyFLKHAYNGWVIRSS-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid (CID 66957907) is 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid is COc1c(C(=O)O)ccc(C(F)(F)F)c1SC.
What is the InChIKey of 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
The InChIKey is FLKHAYNGWVIRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-16-7-5(9(14)15)3-4-6(8(7)17-2)10(11,12)13/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid?
2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid has a molecular weight of 266.24 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-methylsulfanyl-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 66957907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).