4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid

C15H14FNO3S — CID 61317623

IUPAC4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESNc1cc(F)ccc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14FNO3S/c16-11-3-6-14(13(17)9-11)21-8-7-20-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyDZCIARCYIXHKBN-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.28
Rot. Bonds6

About 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid

4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 61317623) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
PubChem CID61317623
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESNc1cc(F)ccc1SCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14FNO3S/c16-11-3-6-14(13(17)9-11)21-8-7-20-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8,17H2,(H,18,19)
InChIKeyDZCIARCYIXHKBN-UHFFFAOYSA-N
XLogP3.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 43304229
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-fluoroaniline
CID 43304030
4-[2-[(3-amino-4-pyridinyl)sulfanyl]ethoxy]benzoic acid
CID 61319257
5-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]aniline
CID 43305986
4-[2-(2-amino-3-methylphenyl)sulfanylethoxy]benzoic acid
CID 79129606
4-[2-(2,4-dichlorophenyl)sulfanylethoxy]benzoic acid
CID 20991767
4-[2-(2-methoxyphenyl)sulfanylethoxy]benzoic acid
CID 20992099
2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 43238210
4-[3-(4-fluorophenyl)sulfanylpropoxy]benzoic acid
CID 63099439
4-fluoro-2-(2-phenoxyethylsulfanyl)aniline
CID 79148795
4-bromo-2-[2-(4-fluorophenoxy)ethylsulfanyl]benzoic acid
CID 115381908
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid (CID 61317623) is 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid is Nc1cc(F)ccc1SCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is DZCIARCYIXHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-11-3-6-14(13(17)9-11)21-8-7-20-12-4-1-10(2-5-12)15(18)19/h1-6,9H,7-8,17H2,(H,18,19).
What are the key properties of 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid?
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 61317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).