methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate

C11H21FO4S — CID 101056689

IUPACmethyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
SMILESCCC[C@H](O)[C@](F)(C(=O)OC)S(=O)C(C)(C)C
InChIInChI=1S/C11H21FO4S/c1-6-7-8(13)11(12,9(14)16-5)17(15)10(2,3)4/h8,13H,6-7H2,1-5H3/t8-,11+,17?/m0/s1
InChIKeyXKQFFHJQNUWODH-ACANBVQXSA-N
MW268.35 g/mol
LogP1.53
Rot. Bonds5

About methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate

methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate (PubChem CID 101056689) has the molecular formula C11H21FO4S and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
PubChem CID101056689
Molecular FormulaC11H21FO4S
Molecular Weight268.35 g/mol
Exact Mass268.11
IUPAC Namemethyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
SMILESCCC[C@H](O)[C@](F)(C(=O)OC)S(=O)C(C)(C)C
InChIInChI=1S/C11H21FO4S/c1-6-7-8(13)11(12,9(14)16-5)17(15)10(2,3)4/h8,13H,6-7H2,1-5H3/t8-,11+,17?/m0/s1
InChIKeyXKQFFHJQNUWODH-ACANBVQXSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
CID 10871484
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673938
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 21673939
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
CID 101056685
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
CID 101056686
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 101056687
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056688
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 101056690
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
CID 101056692
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056693
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
CID 101056694
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxyhexanoate
CID 102533422

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate?
The IUPAC name of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate (CID 101056689) is methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate.
What is the SMILES notation for methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate?
The canonical SMILES for methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate is CCC[C@H](O)[C@](F)(C(=O)OC)S(=O)C(C)(C)C.
What is the InChIKey of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate?
The InChIKey is XKQFFHJQNUWODH-ACANBVQXSA-N. The full InChI is InChI=1S/C11H21FO4S/c1-6-7-8(13)11(12,9(14)16-5)17(15)10(2,3)4/h8,13H,6-7H2,1-5H3/t8-,11+,17?/m0/s1.
What are the key properties of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate?
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate has a molecular weight of 268.35 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate is sourced from PubChem (CID 101056689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).