2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid

C14H11FO3S — CID 20555925

IUPAC2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid
SMILESCSc1ccc(Oc2cccc(F)c2)c(C(=O)O)c1
InChIInChI=1S/C14H11FO3S/c1-19-11-5-6-13(12(8-11)14(16)17)18-10-4-2-3-9(15)7-10/h2-8H,1H3,(H,16,17)
InChIKeyIWHUZXJAROPOND-UHFFFAOYSA-N
MW278.30 g/mol
LogP4.04
Rot. Bonds4

About 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid

2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid (PubChem CID 20555925) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid
PubChem CID20555925
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Name2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid
SMILESCSc1ccc(Oc2cccc(F)c2)c(C(=O)O)c1
InChIInChI=1S/C14H11FO3S/c1-19-11-5-6-13(12(8-11)14(16)17)18-10-4-2-3-9(15)7-10/h2-8H,1H3,(H,16,17)
InChIKeyIWHUZXJAROPOND-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid?
The IUPAC name of 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid (CID 20555925) is 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid.
What is the SMILES notation for 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid?
The canonical SMILES for 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid is CSc1ccc(Oc2cccc(F)c2)c(C(=O)O)c1.
What is the InChIKey of 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid?
The InChIKey is IWHUZXJAROPOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO3S/c1-19-11-5-6-13(12(8-11)14(16)17)18-10-4-2-3-9(15)7-10/h2-8H,1H3,(H,16,17).
What are the key properties of 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid?
2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid has a molecular weight of 278.30 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenoxy)-5-methylsulfanylbenzoic acid is sourced from PubChem (CID 20555925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).