1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate

C18H13F7O2S — CID 102440578

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate
SMILESO=C(C[C@H](Sc1ccc(F)cc1)c1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13F7O2S/c19-12-6-8-13(9-7-12)28-14(11-4-2-1-3-5-11)10-15(26)27-16(17(20,21)22)18(23,24)25/h1-9,14,16H,10H2/t14-/m0/s1
InChIKeyRSMPSJXJXVORIK-AWEZNQCLSA-N
MW426.35 g/mol
LogP6.09
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate (PubChem CID 102440578) has the molecular formula C18H13F7O2S and a molecular weight of 426.35 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate
PubChem CID102440578
Molecular FormulaC18H13F7O2S
Molecular Weight426.35 g/mol
Exact Mass426.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate
SMILESO=C(C[C@H](Sc1ccc(F)cc1)c1ccccc1)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H13F7O2S/c19-12-6-8-13(9-7-12)28-14(11-4-2-1-3-5-11)10-15(26)27-16(17(20,21)22)18(23,24)25/h1-9,14,16H,10H2/t14-/m0/s1
InChIKeyRSMPSJXJXVORIK-AWEZNQCLSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate (CID 102440578) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate is O=C(C[C@H](Sc1ccc(F)cc1)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-(4-fluorophenyl)sulfanyl-3-phenylpropanoate?
The InChIKey is RSMPSJXJXVORIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H13F7O2S/c19-12-6-8-13(9-7-12)28-14(11-4-2-1-3-5-11)10-15(26)27-16(17(20,21)22)18(23,24)25/h1-9,14,16H,10H2/t14-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3S)-3-(4-fluorophenyl)sulfanyl-3-phenylpropanoate has a molecular weight of 426.35 g/mol, XLogP of 6.09, 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-(4-fluorophenyl)sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 102440578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).