(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C28H23F3O3S — CID 69259754

IUPAC(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H23F3O3S/c1-33-27(28(29,30)31,22-14-6-2-7-15-22)26(32)34-35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyWAPPNEUXRUWKGG-UHFFFAOYSA-N
MW496.55 g/mol
LogP7.53
Rot. Bonds7

About (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 69259754) has the molecular formula C28H23F3O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID69259754
Molecular FormulaC28H23F3O3S
Molecular Weight496.55 g/mol
Exact Mass496.13
IUPAC Name(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H23F3O3S/c1-33-27(28(29,30)31,22-14-6-2-7-15-22)26(32)34-35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3
InChIKeyWAPPNEUXRUWKGG-UHFFFAOYSA-N
XLogP7.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.55
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23237782
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179

Frequently Asked Questions

What is the IUPAC name of (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 69259754) is (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)OS(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is WAPPNEUXRUWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3O3S/c1-33-27(28(29,30)31,22-14-6-2-7-15-22)26(32)34-35(23-16-8-3-9-17-23,24-18-10-4-11-19-24)25-20-12-5-13-21-25/h2-21H,1H3.
What are the key properties of (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 496.55 g/mol, XLogP of 7.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 69259754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).