[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C24H29F3O3S — CID 10411656

IUPAC[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCC[C@H](CSc1ccccc1)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H29F3O3S/c1-3-4-5-10-15-20(18-31-21-16-11-7-12-17-21)30-22(28)23(29-2,24(25,26)27)19-13-8-6-9-14-19/h6-9,11-14,16-17,20H,3-5,10,15,18H2,1-2H3/t20-,23?/m1/s1
InChIKeyRGDZQIGDFFHRNZ-PPUHSXQSSA-N
MW454.55 g/mol
LogP6.77
Rot. Bonds12

About [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10411656) has the molecular formula C24H29F3O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10411656
Molecular FormulaC24H29F3O3S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Name[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCC[C@H](CSc1ccccc1)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H29F3O3S/c1-3-4-5-10-15-20(18-31-21-16-11-7-12-17-21)30-22(28)23(29-2,24(25,26)27)19-13-8-6-9-14-19/h6-9,11-14,16-17,20H,3-5,10,15,18H2,1-2H3/t20-,23?/m1/s1
InChIKeyRGDZQIGDFFHRNZ-PPUHSXQSSA-N
XLogP6.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
2-Methoxy-2-{4-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
CID 83224414
[(4S,5R)-1,1-dioxo-5-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydithian-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10908250
benzyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23659545
Ethyl 3,3-difluoro-2-hydroxy-2-phenyl-3-phenylsulfanylpropanoate
CID 102575334
5-[Difluoro(phenylsulfanyl)methyl]-5-phenyloxolan-2-one
CID 102575341
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
(r)-Hexan-2-yl (r)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 153696548
(5R)-5-phenyl-5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]oxolan-2-one
CID 155935564
[(1S)-1-phenylbut-3-enyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162393486
[(1S)-1-phenylbut-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162393499
Methyl 2-phenyl-2-phenylmethoxy-2-(trifluoromethylsulfanyl)acetate
CID 162415242

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10411656) is [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCC[C@H](CSc1ccccc1)OC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is RGDZQIGDFFHRNZ-PPUHSXQSSA-N. The full InChI is InChI=1S/C24H29F3O3S/c1-3-4-5-10-15-20(18-31-21-16-11-7-12-17-21)30-22(28)23(29-2,24(25,26)27)19-13-8-6-9-14-19/h6-9,11-14,16-17,20H,3-5,10,15,18H2,1-2H3/t20-,23?/m1/s1.
What are the key properties of [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 454.55 g/mol, XLogP of 6.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phenylsulfanyloctan-2-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10411656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).