4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid

C15H11F3O3S — CID 68577712

IUPAC4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3O3S/c16-15(17,18)22-13-7-1-10(2-8-13)9-21-12-5-3-11(4-6-12)14(19)20/h1-8H,9H2,(H,19,20)
InChIKeySEVSMPKBXLOJSX-UHFFFAOYSA-N
MW328.31 g/mol
LogP4.58
Rot. Bonds5

About 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid

4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid (PubChem CID 68577712) has the molecular formula C15H11F3O3S and a molecular weight of 328.31 g/mol. Its IUPAC name is 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid
PubChem CID68577712
Molecular FormulaC15H11F3O3S
Molecular Weight328.31 g/mol
Exact Mass328.04
IUPAC Name4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C15H11F3O3S/c16-15(17,18)22-13-7-1-10(2-8-13)9-21-12-5-3-11(4-6-12)14(19)20/h1-8H,9H2,(H,19,20)
InChIKeySEVSMPKBXLOJSX-UHFFFAOYSA-N
XLogP4.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]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

Related Compounds

4-Phenoxybenzoic acid
CID 75182
4-Ethoxybenzoic acid
CID 12093
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
Phenylparaben
CID 87250
4-Propoxybenzoic Acid
CID 138500
4-(Benzyloxy)benzoic acid
CID 73880
4-Butoxybenzoic acid
CID 72971
4-(2-Phenoxyethoxy)benzoic acid
CID 274547
4,4'-(1,2-Ethanediylbis(oxy))bisbenzoic acid
CID 77358
4,4'-Oxybis(benzoic acid)
CID 75183
BAY-x-7195
CID 6442328
1,10-Bis(4-carboxyphenoxy)decane
CID 400760

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid (CID 68577712) is 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid?
The InChIKey is SEVSMPKBXLOJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3S/c16-15(17,18)22-13-7-1-10(2-8-13)9-21-12-5-3-11(4-6-12)14(19)20/h1-8H,9H2,(H,19,20).
What are the key properties of 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid?
4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid has a molecular weight of 328.31 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 68577712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).