3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium

C28H23F3O3S — CID 87756674

IUPAC3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
SMILESCOC(C(=O)[O-])(c1ccccc1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H9F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h1-15H;2-6H,1H3,(H,14,15)/q+1;/p-1
InChIKeyAEKJUIVRGNLWSO-UHFFFAOYSA-M
MW496.55 g/mol
LogP5.62
Rot. Bonds6

About 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium

3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium (PubChem CID 87756674) has the molecular formula C28H23F3O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
PubChem CID87756674
Molecular FormulaC28H23F3O3S
Molecular Weight496.55 g/mol
Exact Mass496.13
IUPAC Name3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
SMILESCOC(C(=O)[O-])(c1ccccc1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H9F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h1-15H;2-6H,1H3,(H,14,15)/q+1;/p-1
InChIKeyAEKJUIVRGNLWSO-UHFFFAOYSA-M
XLogP5.62
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
bis(4-methoxyphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172778932
(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69259754
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
bis(2,2,3,3,4,4,5,5,5-nonafluoropentanoate);bis(triphenylsulfanium)
CID 175756801
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoate;triphenylsulfanium
CID 22345006
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium?
The IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium (CID 87756674) is 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium.
What is the SMILES notation for 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium?
The canonical SMILES for 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium is COC(C(=O)[O-])(c1ccccc1)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium?
The InChIKey is AEKJUIVRGNLWSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H9F3O3/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16-9(8(14)15,10(11,12)13)7-5-3-2-4-6-7/h1-15H;2-6H,1H3,(H,14,15)/q+1;/p-1.
What are the key properties of 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium?
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium has a molecular weight of 496.55 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium is sourced from PubChem (CID 87756674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).