4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid

C17H15F3O3S — CID 87170668

IUPAC4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)CCC(S)(OC(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)23-16(24,11-10-15(21)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,22)
InChIKeyAOPABHWZUAYSEV-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.84
Rot. Bonds6

About 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid

4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid (PubChem CID 87170668) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid.

Molecular Properties

Compound Name4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid
PubChem CID87170668
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid
SMILESO=C(O)CCC(S)(OC(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)23-16(24,11-10-15(21)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,22)
InChIKeyAOPABHWZUAYSEV-UHFFFAOYSA-N
XLogP4.84
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid?
The IUPAC name of 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid (CID 87170668) is 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid.
What is the SMILES notation for 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid?
The canonical SMILES for 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid is O=C(O)CCC(S)(OC(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid?
The InChIKey is AOPABHWZUAYSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c18-17(19,20)23-16(24,11-10-15(21)22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,24H,10-11H2,(H,21,22).
What are the key properties of 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid?
4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid has a molecular weight of 356.37 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid is sourced from PubChem (CID 87170668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).