4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid

C27H24F4O4S — CID 141229655

IUPAC4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid
SMILESO=C(Cc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24F4O4S/c28-23-9-11-24(12-10-23)36-14-13-21(26(33)34)15-18-1-3-19(4-2-18)16-25(32)35-17-20-5-7-22(8-6-20)27(29,30)31/h1-12,21H,13-17H2,(H,33,34)
InChIKeyWWBQKCYEVFRLHW-UHFFFAOYSA-N
MW520.54 g/mol
LogP6.56
Rot. Bonds11

About 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid

4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid (PubChem CID 141229655) has the molecular formula C27H24F4O4S and a molecular weight of 520.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid
PubChem CID141229655
Molecular FormulaC27H24F4O4S
Molecular Weight520.54 g/mol
Exact Mass520.13
IUPAC Name4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid
SMILESO=C(Cc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H24F4O4S/c28-23-9-11-24(12-10-23)36-14-13-21(26(33)34)15-18-1-3-19(4-2-18)16-25(32)35-17-20-5-7-22(8-6-20)27(29,30)31/h1-12,21H,13-17H2,(H,33,34)
InChIKeyWWBQKCYEVFRLHW-UHFFFAOYSA-N
XLogP6.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid?
The IUPAC name of 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid (CID 141229655) is 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid is O=C(Cc1ccc(CC(CCSc2ccc(F)cc2)C(=O)O)cc1)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid?
The InChIKey is WWBQKCYEVFRLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O4S/c28-23-9-11-24(12-10-23)36-14-13-21(26(33)34)15-18-1-3-19(4-2-18)16-25(32)35-17-20-5-7-22(8-6-20)27(29,30)31/h1-12,21H,13-17H2,(H,33,34).
What are the key properties of 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid?
4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid has a molecular weight of 520.54 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfanyl-2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 141229655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).