methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate

C12H23FO4S — CID 101056688

IUPACmethyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCOC(=O)[C@@](F)([C@@H](O)CC(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C12H23FO4S/c1-8(2)7-9(14)12(13,10(15)17-6)18(16)11(3,4)5/h8-9,14H,7H2,1-6H3/t9-,12+,18?/m0/s1
InChIKeyXHSHLNOQAPRBIC-AWYZTXCCSA-N
MW282.38 g/mol
LogP1.78
Rot. Bonds5

About methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate

methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate (PubChem CID 101056688) has the molecular formula C12H23FO4S and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
PubChem CID101056688
Molecular FormulaC12H23FO4S
Molecular Weight282.38 g/mol
Exact Mass282.13
IUPAC Namemethyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
SMILESCOC(=O)[C@@](F)([C@@H](O)CC(C)C)S(=O)C(C)(C)C
InChIInChI=1S/C12H23FO4S/c1-8(2)7-9(14)12(13,10(15)17-6)18(16)11(3,4)5/h8-9,14H,7H2,1-6H3/t9-,12+,18?/m0/s1
InChIKeyXHSHLNOQAPRBIC-AWYZTXCCSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.78
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 (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-hydroxyhexanoate
CID 101056689
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 3-(1,1-dioxothian-4-yl)-2-fluoro-3-hydroxypropanoate
CID 105510381
Ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate
CID 131855371
methyl (3R)-3-(2,2-dimethyl-1,1-dioxo-1lambda6-thiolan-3-yl)-3-hydroxypropanoate
CID 165737090

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate?
The IUPAC name of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate (CID 101056688) is methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate?
The canonical SMILES for methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate is COC(=O)[C@@](F)([C@@H](O)CC(C)C)S(=O)C(C)(C)C.
What is the InChIKey of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate?
The InChIKey is XHSHLNOQAPRBIC-AWYZTXCCSA-N. The full InChI is InChI=1S/C12H23FO4S/c1-8(2)7-9(14)12(13,10(15)17-6)18(16)11(3,4)5/h8-9,14H,7H2,1-6H3/t9-,12+,18?/m0/s1.
What are the key properties of methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate?
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate has a molecular weight of 282.38 g/mol, XLogP of 1.78, 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-hydroxy-5-methylhexanoate is sourced from PubChem (CID 101056688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).