ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate

C14H20O4S — CID 15618216

IUPACethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate
SMILESCCCC(O)C(C(=O)OCC)S(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-8-12(15)13(14(16)18-4-2)19(17)11-9-6-5-7-10-11/h5-7,9-10,12-13,15H,3-4,8H2,1-2H3
InChIKeyCIQUJNNQFBKXIM-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.89
Rot. Bonds7

About ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate

ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate (PubChem CID 15618216) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate
PubChem CID15618216
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Nameethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate
SMILESCCCC(O)C(C(=O)OCC)S(=O)c1ccccc1
InChIInChI=1S/C14H20O4S/c1-3-8-12(15)13(14(16)18-4-2)19(17)11-9-6-5-7-10-11/h5-7,9-10,12-13,15H,3-4,8H2,1-2H3
InChIKeyCIQUJNNQFBKXIM-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-5-(2-hydroxyethyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580072
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
[(2S,3R)-1,2-dihydroxyhexan-3-yl] 2-phenylsulfanylacetate
CID 11437587
5-(4-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22062675
5-(4-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22389750
5-(4-Fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22389753
5-(3-Fluorophenyl)sulfanyl-3-hydroxypentanoic acid
CID 22646098
5-(3-Fluorophenyl)sulfonyl-3-hydroxypentanoic acid
CID 22646109
5-(3-Fluorophenyl)sulfinyl-3-hydroxypentanoic acid
CID 22646112
Methyl 5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 69271989
Ethyl 2-(benzenesulfonyl)hexanoate
CID 10379154
Propan-2-yl 10-hydroxy-11-phenylsulfanylundecanoate
CID 10736745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate?
The IUPAC name of ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate (CID 15618216) is ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate.
What is the SMILES notation for ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate?
The canonical SMILES for ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate is CCCC(O)C(C(=O)OCC)S(=O)c1ccccc1.
What is the InChIKey of ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate?
The InChIKey is CIQUJNNQFBKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-3-8-12(15)13(14(16)18-4-2)19(17)11-9-6-5-7-10-11/h5-7,9-10,12-13,15H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate?
ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate has a molecular weight of 284.38 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinyl)-3-hydroxyhexanoate is sourced from PubChem (CID 15618216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).