3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium

C33H25F3O2S — CID 87756148

IUPAC3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium
SMILESO=C([O-])C(c1ccccc1)(c1ccccc1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H11F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)14(13(19)20,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-15H;1-10H,(H,19,20)/q+1;/p-1
InChIKeyCOLMRUPYFVFZKG-UHFFFAOYSA-M
MW542.62 g/mol
LogP7.07
Rot. Bonds6

About 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium

3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium (PubChem CID 87756148) has the molecular formula C33H25F3O2S and a molecular weight of 542.62 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium
PubChem CID87756148
Molecular FormulaC33H25F3O2S
Molecular Weight542.62 g/mol
Exact Mass542.15
IUPAC Name3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium
SMILESO=C([O-])C(c1ccccc1)(c1ccccc1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H11F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)14(13(19)20,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-15H;1-10H,(H,19,20)/q+1;/p-1
InChIKeyCOLMRUPYFVFZKG-UHFFFAOYSA-M
XLogP7.07
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium?
The IUPAC name of 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium (CID 87756148) is 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium.
What is the SMILES notation for 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium?
The canonical SMILES for 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium is O=C([O-])C(c1ccccc1)(c1ccccc1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium?
The InChIKey is COLMRUPYFVFZKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H11F3O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,18)14(13(19)20,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-15H;1-10H,(H,19,20)/q+1;/p-1.
What are the key properties of 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium?
3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium has a molecular weight of 542.62 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2,2-diphenylpropanoate;triphenylsulfanium is sourced from PubChem (CID 87756148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).