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

C16H31FO4S — CID 10871484

IUPACmethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
SMILESCCCCCCCC[C@H](O)[C@@](F)(C(=O)OC)S(=O)C(C)(C)C
InChIInChI=1S/C16H31FO4S/c1-6-7-8-9-10-11-12-13(18)16(17,14(19)21-5)22(20)15(2,3)4/h13,18H,6-12H2,1-5H3/t13-,16-,22?/m0/s1
InChIKeyUEHLDUKDWLCQKU-ZJCFRIOUSA-N
MW338.49 g/mol
LogP3.48
Rot. Bonds10

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

methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate (PubChem CID 10871484) has the molecular formula C16H31FO4S and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
PubChem CID10871484
Molecular FormulaC16H31FO4S
Molecular Weight338.49 g/mol
Exact Mass338.19
IUPAC Namemethyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate
SMILESCCCCCCCC[C@H](O)[C@@](F)(C(=O)OC)S(=O)C(C)(C)C
InChIInChI=1S/C16H31FO4S/c1-6-7-8-9-10-11-12-13(18)16(17,14(19)21-5)22(20)15(2,3)4/h13,18H,6-12H2,1-5H3/t13-,16-,22?/m0/s1
InChIKeyUEHLDUKDWLCQKU-ZJCFRIOUSA-N
XLogP3.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.48
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 (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-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 (6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoate
CID 11065698
(6S)-8-tert-butylsulfanyl-6-hydroxy-8-oxooctanoic acid
CID 102333243

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate?
The IUPAC name of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate (CID 10871484) is methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate.
What is the SMILES notation for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate?
The canonical SMILES for methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate is CCCCCCCC[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-hydroxyundecanoate?
The InChIKey is UEHLDUKDWLCQKU-ZJCFRIOUSA-N. The full InChI is InChI=1S/C16H31FO4S/c1-6-7-8-9-10-11-12-13(18)16(17,14(19)21-5)22(20)15(2,3)4/h13,18H,6-12H2,1-5H3/t13-,16-,22?/m0/s1.
What are the key properties of methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate?
methyl (2S,3S)-2-tert-butylsulfinyl-2-fluoro-3-hydroxyundecanoate has a molecular weight of 338.49 g/mol, XLogP of 3.48, 10 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-hydroxyundecanoate is sourced from PubChem (CID 10871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).