ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate

C18H24F5NO3S — CID 121324403

IUPACethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate
SMILESCCOC(=O)CCC(F)(F)[C@](N[S@](=O)C(C)(C)C)(c1ccccc1F)C(F)F
InChIInChI=1S/C18H24F5NO3S/c1-5-27-14(25)10-11-17(22,23)18(15(20)21,24-28(26)16(2,3)4)12-8-6-7-9-13(12)19/h6-9,15,24H,5,10-11H2,1-4H3/t18-,28+/m0/s1
InChIKeyFHJMVNQJUYNNRL-XDBZFTIUSA-N
MW429.45 g/mol
LogP4.32
Rot. Bonds9

About ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate

ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate (PubChem CID 121324403) has the molecular formula C18H24F5NO3S and a molecular weight of 429.45 g/mol. Its IUPAC name is ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate.

Molecular Properties

Compound Nameethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate
PubChem CID121324403
Molecular FormulaC18H24F5NO3S
Molecular Weight429.45 g/mol
Exact Mass429.14
IUPAC Nameethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate
SMILESCCOC(=O)CCC(F)(F)[C@](N[S@](=O)C(C)(C)C)(c1ccccc1F)C(F)F
InChIInChI=1S/C18H24F5NO3S/c1-5-27-14(25)10-11-17(22,23)18(15(20)21,24-28(26)16(2,3)4)12-8-6-7-9-13(12)19/h6-9,15,24H,5,10-11H2,1-4H3/t18-,28+/m0/s1
InChIKeyFHJMVNQJUYNNRL-XDBZFTIUSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate?
The IUPAC name of ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate (CID 121324403) is ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate.
What is the SMILES notation for ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate?
The canonical SMILES for ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate is CCOC(=O)CCC(F)(F)[C@](N[S@](=O)C(C)(C)C)(c1ccccc1F)C(F)F.
What is the InChIKey of ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate?
The InChIKey is FHJMVNQJUYNNRL-XDBZFTIUSA-N. The full InChI is InChI=1S/C18H24F5NO3S/c1-5-27-14(25)10-11-17(22,23)18(15(20)21,24-28(26)16(2,3)4)12-8-6-7-9-13(12)19/h6-9,15,24H,5,10-11H2,1-4H3/t18-,28+/m0/s1.
What are the key properties of ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate?
ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate has a molecular weight of 429.45 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6,6-tetrafluoro-5-(2-fluorophenyl)hexanoate is sourced from PubChem (CID 121324403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).