1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate

C18H14F6O2S — CID 102440575

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate
SMILESO=C(C[C@H](Sc1ccccc1)c1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F6O2S/c19-17(20,21)16(18(22,23)24)26-15(25)11-14(12-7-3-1-4-8-12)27-13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m0/s1
InChIKeyPCDOAEYJLFIAKW-AWEZNQCLSA-N
MW408.36 g/mol
LogP5.95
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate (PubChem CID 102440575) has the molecular formula C18H14F6O2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate
PubChem CID102440575
Molecular FormulaC18H14F6O2S
Molecular Weight408.36 g/mol
Exact Mass408.06
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate
SMILESO=C(C[C@H](Sc1ccccc1)c1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F6O2S/c19-17(20,21)16(18(22,23)24)26-15(25)11-14(12-7-3-1-4-8-12)27-13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m0/s1
InChIKeyPCDOAEYJLFIAKW-AWEZNQCLSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
CID 11748151
(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
2-phenyl-2-phenylsulfanylethanol
CID 11264720
3-phenyl-N-phenylmethoxy-3-phenylsulfanylpropanamide
CID 10522748
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
4-(4-hydroxyphenyl)sulfanyl-4-phenylbutan-2-one
CID 139679363
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
(2-phenyl-2-phenylsulfanylethyl) 2-methylprop-2-enoate
CID 59781925
1-phenylsulfanylethyl 2,2-dimethylpropanoate
CID 14338626
[(2R)-2-bromo-3,3,3-trifluoro-1-phenylsulfanylpropyl] acetate
CID 138970977
[(1R)-2,2,2-trifluoro-1-phenylethyl] 2-chloroacetate
CID 14113255

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate (CID 102440575) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate is O=C(C[C@H](Sc1ccccc1)c1ccccc1)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate?
The InChIKey is PCDOAEYJLFIAKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H14F6O2S/c19-17(20,21)16(18(22,23)24)26-15(25)11-14(12-7-3-1-4-8-12)27-13-9-5-2-6-10-13/h1-10,14,16H,11H2/t14-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate has a molecular weight of 408.36 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-phenyl-3-phenylsulfanylpropanoate is sourced from PubChem (CID 102440575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).