2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid

C15H13FO3S — CID 43238210

IUPAC2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCOc1ccc(F)cc1
InChIInChI=1S/C15H13FO3S/c16-11-5-7-12(8-6-11)19-9-10-20-14-4-2-1-3-13(14)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyQQHOXSNHCXMTBO-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.69
Rot. Bonds6

About 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid

2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid (PubChem CID 43238210) has the molecular formula C15H13FO3S and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
PubChem CID43238210
Molecular FormulaC15H13FO3S
Molecular Weight292.33 g/mol
Exact Mass292.06
IUPAC Name2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCOc1ccc(F)cc1
InChIInChI=1S/C15H13FO3S/c16-11-5-7-12(8-6-11)19-9-10-20-14-4-2-1-3-13(14)15(17)18/h1-8H,9-10H2,(H,17,18)
InChIKeyQQHOXSNHCXMTBO-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
2-[2-(3-methylphenoxy)ethylsulfanyl]benzoic acid
CID 43238209
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
5-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 43304229
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[6-(2-sulfanylphenoxy)hexylsulfanyl]benzoic acid
CID 54497585
2-[2-(4-fluorophenoxy)ethylsulfanyl]acetic acid
CID 43237542
3-(4-fluorophenoxy)propyl 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 166179277
N-[4-[2-(2-fluorophenyl)sulfanylethoxy]phenyl]acetamide
CID 9353797
2-(4-fluorophenyl)sulfanylbenzoic acid
CID 14418768

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid (CID 43238210) is 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCOc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
The InChIKey is QQHOXSNHCXMTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO3S/c16-11-5-7-12(8-6-11)19-9-10-20-14-4-2-1-3-13(14)15(17)18/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 43238210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).