2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid

C24H19F3O4S — CID 87183466

IUPAC2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(C(S)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)18-11-7-15(8-12-18)13-21(28)31-14-16-5-9-17(10-6-16)22(32)19-3-1-2-4-20(19)23(29)30/h1-12,22,32H,13-14H2,(H,29,30)
InChIKeyFVEAHZBRLRUOQV-UHFFFAOYSA-N
MW460.47 g/mol
LogP5.71
Rot. Bonds7

About 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid

2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid (PubChem CID 87183466) has the molecular formula C24H19F3O4S and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid
PubChem CID87183466
Molecular FormulaC24H19F3O4S
Molecular Weight460.47 g/mol
Exact Mass460.10
IUPAC Name2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(C(S)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H19F3O4S/c25-24(26,27)18-11-7-15(8-12-18)13-21(28)31-14-16-5-9-17(10-6-16)22(32)19-3-1-2-4-20(19)23(29)30/h1-12,22,32H,13-14H2,(H,29,30)
InChIKeyFVEAHZBRLRUOQV-UHFFFAOYSA-N
XLogP5.71
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid?
The IUPAC name of 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid (CID 87183466) is 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid?
The canonical SMILES for 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid is O=C(Cc1ccc(C(F)(F)F)cc1)OCc1ccc(C(S)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid?
The InChIKey is FVEAHZBRLRUOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O4S/c25-24(26,27)18-11-7-15(8-12-18)13-21(28)31-14-16-5-9-17(10-6-16)22(32)19-3-1-2-4-20(19)23(29)30/h1-12,22,32H,13-14H2,(H,29,30).
What are the key properties of 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid?
2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid has a molecular weight of 460.47 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[sulfanyl-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]oxymethyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 87183466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).