2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid

C15H12ClFO3S — CID 43532458

IUPAC2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCSc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFO3S/c16-12-9-10(5-6-13(12)17)21-8-7-20-14-4-2-1-3-11(14)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyVPDYOPHKJUJQBY-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.35
Rot. Bonds6

About 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid

2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid (PubChem CID 43532458) has the molecular formula C15H12ClFO3S and a molecular weight of 326.78 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid
PubChem CID43532458
Molecular FormulaC15H12ClFO3S
Molecular Weight326.78 g/mol
Exact Mass326.02
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCSc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H12ClFO3S/c16-12-9-10(5-6-13(12)17)21-8-7-20-14-4-2-1-3-11(14)15(18)19/h1-6,9H,7-8H2,(H,18,19)
InChIKeyVPDYOPHKJUJQBY-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid (CID 43532458) is 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid is O=C(O)c1ccccc1OCCSc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid?
The InChIKey is VPDYOPHKJUJQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO3S/c16-12-9-10(5-6-13(12)17)21-8-7-20-14-4-2-1-3-11(14)15(18)19/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid?
2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid has a molecular weight of 326.78 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)sulfanylethoxy]benzoic acid is sourced from PubChem (CID 43532458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).