methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate

C14H20O4S — CID 141448734

IUPACmethyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
SMILESCOC(=O)CCC[C@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O4S/c1-11-6-8-13(9-7-11)19(17)10-12(15)4-3-5-14(16)18-2/h6-9,12,15H,3-5,10H2,1-2H3/t12-,19?/m0/s1
InChIKeyOVIUXODMCIVXSE-HSLMYDHPSA-N
MW284.38 g/mol
LogP1.81
Rot. Bonds7

About methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate

methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate (PubChem CID 141448734) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
PubChem CID141448734
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
SMILESCOC(=O)CCC[C@H](O)CS(=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O4S/c1-11-6-8-13(9-7-11)19(17)10-12(15)4-3-5-14(16)18-2/h6-9,12,15H,3-5,10H2,1-2H3/t12-,19?/m0/s1
InChIKeyOVIUXODMCIVXSE-HSLMYDHPSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10945449
(5R)-5-hydroxy-1-(4-methoxyphenyl)-6-[(R)-(4-methylphenyl)sulfinyl]hexan-1-one
CID 11473884
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
(2R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(R)-(4-methylphenyl)sulfinyl]heptan-2-ol
CID 11728725
propan-2-yl 11-(benzenesulfinyl)-10-hydroxyundecanoate
CID 10666740
1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
methyl 5,7-dihydroxyheptanoate
CID 123290947
methyl 6-(4-aminophenyl)sulfinylhexanoate
CID 11601456

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate?
The IUPAC name of methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate (CID 141448734) is methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate.
What is the SMILES notation for methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate?
The canonical SMILES for methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate is COC(=O)CCC[C@H](O)CS(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate?
The InChIKey is OVIUXODMCIVXSE-HSLMYDHPSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-6-8-13(9-7-11)19(17)10-12(15)4-3-5-14(16)18-2/h6-9,12,15H,3-5,10H2,1-2H3/t12-,19?/m0/s1.
What are the key properties of methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate?
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate has a molecular weight of 284.38 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate is sourced from PubChem (CID 141448734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).