ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate

C16H24O7S — CID 162640114

IUPACethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCOS(C)(=O)=O)cc1)OCC
InChIInChI=1S/C16H24O7S/c1-4-20-15(16(17)21-5-2)12-13-6-8-14(9-7-13)22-10-11-23-24(3,18)19/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyQAMDMHWKODDAQE-HNNXBMFYSA-N
MW360.43 g/mol
LogP1.55
Rot. Bonds11

About ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate (PubChem CID 162640114) has the molecular formula C16H24O7S and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
PubChem CID162640114
Molecular FormulaC16H24O7S
Molecular Weight360.43 g/mol
Exact Mass360.12
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCOS(C)(=O)=O)cc1)OCC
InChIInChI=1S/C16H24O7S/c1-4-20-15(16(17)21-5-2)12-13-6-8-14(9-7-13)22-10-11-23-24(3,18)19/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1
InChIKeyQAMDMHWKODDAQE-HNNXBMFYSA-N
XLogP1.55
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2S)-2-ethoxy-3-[4-[2-[4-(2-methylpropanoylamino)phenyl]ethoxy]phenyl]propanoate
CID 54139683
ethyl 2-ethoxy-3-[4-[2-[4-[methyl(2-methylpropanoyl)amino]phenyl]ethoxy]phenyl]propanoate
CID 54418983
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
ethyl 2-ethoxy-3-[4-[3-(4-methylsulfonyloxyphenyl)propanoylamino]phenyl]propanoate
CID 10217199
ethyl 3-[4-[2-(2,7-dimethoxy-9H-fluoren-9-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 23445846
ethyl 2-methyl-2-[[4-(2-methylsulfonyloxyethoxy)phenyl]methyl]hexanoate
CID 18625741

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate (CID 162640114) is ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCOS(C)(=O)=O)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate?
The InChIKey is QAMDMHWKODDAQE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24O7S/c1-4-20-15(16(17)21-5-2)12-13-6-8-14(9-7-13)22-10-11-23-24(3,18)19/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate has a molecular weight of 360.43 g/mol, XLogP of 1.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate is sourced from PubChem (CID 162640114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).