methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate

C13H25FO4S — CID 101056692

IUPACmethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
SMILESCCCCC[C@H](O)[C@@](F)(C(=O)OC)S(=O)C(C)(C)C
InChIInChI=1S/C13H25FO4S/c1-6-7-8-9-10(15)13(14,11(16)18-5)19(17)12(2,3)4/h10,15H,6-9H2,1-5H3/t10-,13-,19?/m0/s1
InChIKeyIGACIIJCZTZUMA-MOLGBSNYSA-N
MW296.40 g/mol
LogP2.31
Rot. Bonds7

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

methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate (PubChem CID 101056692) has the molecular formula C13H25FO4S and a molecular weight of 296.40 g/mol. Its IUPAC name is methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
PubChem CID101056692
Molecular FormulaC13H25FO4S
Molecular Weight296.40 g/mol
Exact Mass296.15
IUPAC Namemethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate
SMILESCCCCC[C@H](O)[C@@](F)(C(=O)OC)S(=O)C(C)(C)C
InChIInChI=1S/C13H25FO4S/c1-6-7-8-9-10(15)13(14,11(16)18-5)19(17)12(2,3)4/h10,15H,6-9H2,1-5H3/t10-,13-,19?/m0/s1
InChIKeyIGACIIJCZTZUMA-MOLGBSNYSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

propyl (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11001213
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 (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxy-5-methylhexanoate
CID 101056688
methyl (2R,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyhexanoate
CID 101056689
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 (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11065698
(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
CID 102333243
Ethyl 2-tert-butylsulfinyl-3-hydroxyhexanoate
CID 131855371

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate?
The IUPAC name of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate (CID 101056692) is methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate.
What is the SMILES notation for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate?
The canonical SMILES for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate is CCCCC[C@H](O)[C@@](F)(C(=O)OC)S(=O)C(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate?
The InChIKey is IGACIIJCZTZUMA-MOLGBSNYSA-N. The full InChI is InChI=1S/C13H25FO4S/c1-6-7-8-9-10(15)13(14,11(16)18-5)19(17)12(2,3)4/h10,15H,6-9H2,1-5H3/t10-,13-,19?/m0/s1.
What are the key properties of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate?
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate has a molecular weight of 296.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyoctanoate is sourced from PubChem (CID 101056692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).