2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid

C24H19F3O4S — CID 58119468

IUPAC2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)19-9-5-17(6-10-19)14-31-22(28)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)23(29)30/h1-12H,13-15H2,(H,29,30)
InChIKeyCLZRKELBHAVUBB-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.98
Rot. Bonds8

About 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 58119468) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID58119468
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)19-9-5-17(6-10-19)14-31-22(28)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)23(29)30/h1-12H,13-15H2,(H,29,30)
InChIKeyCLZRKELBHAVUBB-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

Benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1310026
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]propanoic acid
CID 25094684
4-{4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl}-7-[4-(methylthio)phenyl]-2-naphthoic acid
CID 42630566
2-{4-[2-(4-Trifluoromethyl-phenyl)-acetoxymethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119470
2-[[4-[2-[(2,6-Dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864922
2-[[4-[2-Oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865007
4-(Methoxycarbonyl)benzyl 4-{[(4-methylphenyl)sulfonyl]methyl}benzoate
CID 1287132
2-{3-[2-(4-Trifluoromethyl-phenyl)-ethoxycarbonylmethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119462
2-[[3-[2-Oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 58119467
2-[3-(4-Trifluoromethyl-benzyloxycarbonylmethyl)-phenylsulfanylmethyl]-benzoic acid
CID 58119472
2-[[4-[2-(1-Methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864803
2-[[3-[2-Oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865057

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid (CID 58119468) is 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid is O=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is CLZRKELBHAVUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S/c25-24(26,27)19-9-5-17(6-10-19)14-31-22(28)13-16-7-11-20(12-8-16)32-15-18-3-1-2-4-21(18)23(29)30/h1-12H,13-15H2,(H,29,30).
What are the key properties of 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 460.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 58119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).