4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid

C23H21ClO3S — CID 10273147

IUPAC4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid
SMILESO=C(O)C(CCOc1ccc(-c2ccc(Cl)cc2)cc1)CSc1ccccc1
InChIInChI=1S/C23H21ClO3S/c24-20-10-6-17(7-11-20)18-8-12-21(13-9-18)27-15-14-19(23(25)26)16-28-22-4-2-1-3-5-22/h1-13,19H,14-16H2,(H,25,26)
InChIKeyUFSNXOZHQMWLSK-UHFFFAOYSA-N
MW412.94 g/mol
LogP6.27
Rot. Bonds9

About 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid

4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid (PubChem CID 10273147) has the molecular formula C23H21ClO3S and a molecular weight of 412.94 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid
PubChem CID10273147
Molecular FormulaC23H21ClO3S
Molecular Weight412.94 g/mol
Exact Mass412.09
IUPAC Name4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid
SMILESO=C(O)C(CCOc1ccc(-c2ccc(Cl)cc2)cc1)CSc1ccccc1
InChIInChI=1S/C23H21ClO3S/c24-20-10-6-17(7-11-20)18-8-12-21(13-9-18)27-15-14-19(23(25)26)16-28-22-4-2-1-3-5-22/h1-13,19H,14-16H2,(H,25,26)
InChIKeyUFSNXOZHQMWLSK-UHFFFAOYSA-N
XLogP6.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.94
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid?
The IUPAC name of 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid (CID 10273147) is 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid.
What is the SMILES notation for 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid?
The canonical SMILES for 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid is O=C(O)C(CCOc1ccc(-c2ccc(Cl)cc2)cc1)CSc1ccccc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid?
The InChIKey is UFSNXOZHQMWLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO3S/c24-20-10-6-17(7-11-20)18-8-12-21(13-9-18)27-15-14-19(23(25)26)16-28-22-4-2-1-3-5-22/h1-13,19H,14-16H2,(H,25,26).
What are the key properties of 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid?
4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid has a molecular weight of 412.94 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)phenoxy]-2-(phenylsulfanylmethyl)butanoic acid is sourced from PubChem (CID 10273147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).