3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid

C17H15F3O2S2 — CID 88769734

IUPAC3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F3O2S2/c18-17(19,20)14(11-15(21)22)16(23-12-7-3-1-4-8-12)24-13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,21,22)
InChIKeyLNFHZKKWWIEIIW-UHFFFAOYSA-N
MW372.43 g/mol
LogP5.55
Rot. Bonds7

About 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid

3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid (PubChem CID 88769734) has the molecular formula C17H15F3O2S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid
PubChem CID88769734
Molecular FormulaC17H15F3O2S2
Molecular Weight372.43 g/mol
Exact Mass372.05
IUPAC Name3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F3O2S2/c18-17(19,20)14(11-15(21)22)16(23-12-7-3-1-4-8-12)24-13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,21,22)
InChIKeyLNFHZKKWWIEIIW-UHFFFAOYSA-N
XLogP5.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid (CID 88769734) is 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid is O=C(O)CC(C(Sc1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid?
The InChIKey is LNFHZKKWWIEIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2S2/c18-17(19,20)14(11-15(21)22)16(23-12-7-3-1-4-8-12)24-13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,21,22).
What are the key properties of 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid?
3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid has a molecular weight of 372.43 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(phenylsulfanyl)methyl]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 88769734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).