methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate

C16H15F5O3S — CID 135031390

IUPACmethyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](c1ccc(S(F)(F)(F)(F)F)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H15F5O3S/c1-24-16(23)14(15(22)12-5-3-2-4-6-12)11-7-9-13(10-8-11)25(17,18,19,20)21/h2-10,14-15,22H,1H3/t14-,15-/m1/s1
InChIKeyPOXAXLDLHIWAHI-HUUCEWRRSA-N
MW382.35 g/mol
LogP5.33
Rot. Bonds5

About methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate

methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate (PubChem CID 135031390) has the molecular formula C16H15F5O3S and a molecular weight of 382.35 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate
PubChem CID135031390
Molecular FormulaC16H15F5O3S
Molecular Weight382.35 g/mol
Exact Mass382.07
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](c1ccc(S(F)(F)(F)(F)F)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C16H15F5O3S/c1-24-16(23)14(15(22)12-5-3-2-4-6-12)11-7-9-13(10-8-11)25(17,18,19,20)21/h2-10,14-15,22H,1H3/t14-,15-/m1/s1
InChIKeyPOXAXLDLHIWAHI-HUUCEWRRSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate (CID 135031390) is methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate is COC(=O)[C@H](c1ccc(S(F)(F)(F)(F)F)cc1)[C@H](O)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
The InChIKey is POXAXLDLHIWAHI-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H15F5O3S/c1-24-16(23)14(15(22)12-5-3-2-4-6-12)11-7-9-13(10-8-11)25(17,18,19,20)21/h2-10,14-15,22H,1H3/t14-,15-/m1/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate?
methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate has a molecular weight of 382.35 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]-3-phenylpropanoate is sourced from PubChem (CID 135031390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).