4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid

C18H17FO4S — CID 68996617

IUPAC4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17FO4S/c19-15-7-3-12(4-8-15)9-10-24-16(18(22)23)11-13-1-5-14(6-2-13)17(20)21/h1-8,16H,9-11H2,(H,20,21)(H,22,23)
InChIKeyLJOLPNHZBVDTEN-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.50
Rot. Bonds8

About 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid

4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid (PubChem CID 68996617) has the molecular formula C18H17FO4S and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid
PubChem CID68996617
Molecular FormulaC18H17FO4S
Molecular Weight348.40 g/mol
Exact Mass348.08
IUPAC Name4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C18H17FO4S/c19-15-7-3-12(4-8-15)9-10-24-16(18(22)23)11-13-1-5-14(6-2-13)17(20)21/h1-8,16H,9-11H2,(H,20,21)(H,22,23)
InChIKeyLJOLPNHZBVDTEN-UHFFFAOYSA-N
XLogP3.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid (CID 68996617) is 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid is O=C(O)c1ccc(CC(SCCc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid?
The InChIKey is LJOLPNHZBVDTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4S/c19-15-7-3-12(4-8-15)9-10-24-16(18(22)23)11-13-1-5-14(6-2-13)17(20)21/h1-8,16H,9-11H2,(H,20,21)(H,22,23).
What are the key properties of 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid?
4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-carboxy-2-[2-(4-fluorophenyl)ethylsulfanyl]ethyl]benzoic acid is sourced from PubChem (CID 68996617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).