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

C25H21F3O4S — CID 66865007

IUPAC2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCCc1ccccc1C(F)(F)F
InChIInChI=1S/C25H21F3O4S/c26-25(27,28)22-8-4-2-5-18(22)13-14-32-23(29)15-17-9-11-20(12-10-17)33-16-19-6-1-3-7-21(19)24(30)31/h1-12H,13-16H2,(H,30,31)
InChIKeyNRQYLLLUAAWYSO-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.02
Rot. Bonds9

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

2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66865007) has the molecular formula C25H21F3O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66865007
Molecular FormulaC25H21F3O4S
Molecular Weight474.50 g/mol
Exact Mass474.11
IUPAC Name2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESO=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCCc1ccccc1C(F)(F)F
InChIInChI=1S/C25H21F3O4S/c26-25(27,28)22-8-4-2-5-18(22)13-14-32-23(29)15-17-9-11-20(12-10-17)33-16-19-6-1-3-7-21(19)24(30)31/h1-12H,13-16H2,(H,30,31)
InChIKeyNRQYLLLUAAWYSO-UHFFFAOYSA-N
XLogP6.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Benzylsulfanyl)benzoic acid
CID 309763
3-(1,2,3,4-Tetrahydronaphthalen-2-ylsulfonyl)benzoic acid
CID 134149262
2-[4-(4-Trifluoromethyl-benzyloxycarbonylmethyl)-phenylsulfanylmethyl]-benzoic acid
CID 58119468
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-[1,3-Bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 2826071
2-((Phenylthio)methyl)benzoic acid
CID 74337
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-[[3-[2-(1-Methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864663
2-[[4-[2-(1-Methoxy-1-oxo-3-phenylpropan-2-yl)oxy-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66864803

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66865007) is 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid is O=C(Cc1ccc(SCc2ccccc2C(=O)O)cc1)OCCc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is NRQYLLLUAAWYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4S/c26-25(27,28)22-8-4-2-5-18(22)13-14-32-23(29)15-17-9-11-20(12-10-17)33-16-19-6-1-3-7-21(19)24(30)31/h1-12H,13-16H2,(H,30,31).
What are the key properties of 2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[4-[2-oxo-2-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 474.50 g/mol, XLogP of 6.02, 9 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-[2-[2-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66865007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).