2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid

C25H21F3O4S — CID 58119467

IUPAC2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCC(OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3O4S/c1-16(18-9-11-20(12-10-18)25(26,27)28)32-23(29)14-17-5-4-7-21(13-17)33-15-19-6-2-3-8-22(19)24(30)31/h2-13,16H,14-15H2,1H3,(H,30,31)
InChIKeyQXOFSEBCNUJJKX-UHFFFAOYSA-N
MW474.50 g/mol
LogP6.54
Rot. Bonds8

About 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 58119467) has the molecular formula C25H21F3O4S and a molecular weight of 474.50 g/mol. Its IUPAC name is 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID58119467
Molecular FormulaC25H21F3O4S
Molecular Weight474.50 g/mol
Exact Mass474.11
IUPAC Name2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCC(OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3O4S/c1-16(18-9-11-20(12-10-18)25(26,27)28)32-23(29)14-17-5-4-7-21(13-17)33-15-19-6-2-3-8-22(19)24(30)31/h2-13,16H,14-15H2,1H3,(H,30,31)
InChIKeyQXOFSEBCNUJJKX-UHFFFAOYSA-N
XLogP6.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid (CID 58119467) is 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid is CC(OC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is QXOFSEBCNUJJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4S/c1-16(18-9-11-20(12-10-18)25(26,27)28)32-23(29)14-17-5-4-7-21(13-17)33-15-19-6-2-3-8-22(19)24(30)31/h2-13,16H,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 474.50 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethoxy]ethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 58119467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).