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

C15H12BrFO3S — CID 115381908

IUPAC4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCCOc1ccc(F)cc1
InChIInChI=1S/C15H12BrFO3S/c16-10-1-6-13(15(18)19)14(9-10)21-8-7-20-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyODWDJDNYANXCBR-UHFFFAOYSA-N
MW371.23 g/mol
LogP4.46
Rot. Bonds6

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

4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid (PubChem CID 115381908) has the molecular formula C15H12BrFO3S and a molecular weight of 371.23 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
PubChem CID115381908
Molecular FormulaC15H12BrFO3S
Molecular Weight371.23 g/mol
Exact Mass369.97
IUPAC Name4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
SMILESO=C(O)c1ccc(Br)cc1SCCOc1ccc(F)cc1
InChIInChI=1S/C15H12BrFO3S/c16-10-1-6-13(15(18)19)14(9-10)21-8-7-20-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyODWDJDNYANXCBR-UHFFFAOYSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.46
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

2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
4-bromo-2-(3-fluoropropylsulfanyl)benzoic acid
CID 115381889
1-bromo-4-[2-(4-fluorophenyl)sulfanylethoxy]benzene
CID 60623467
2-[2-(4-bromophenoxy)ethylsulfanyl]-1,4-difluorobenzene
CID 55027206
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
4-bromo-2-(3-ethoxypropylsulfanyl)benzoic acid
CID 115381789
2-(3-amino-3-oxopropyl)sulfanyl-4-bromobenzoic acid
CID 115381821
4-bromo-2-[(5-bromo-2-fluorophenyl)methylsulfanyl]benzoic acid
CID 115381798
5-fluoro-2-[2-(4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 115297843
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
The IUPAC name of 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid (CID 115381908) is 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
The canonical SMILES for 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid is O=C(O)c1ccc(Br)cc1SCCOc1ccc(F)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
The InChIKey is ODWDJDNYANXCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3S/c16-10-1-6-13(15(18)19)14(9-10)21-8-7-20-12-4-2-11(17)3-5-12/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid?
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid has a molecular weight of 371.23 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 115381908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).