ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate

C12H17NO5S — CID 43618414

IUPACethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CCOc1ccccc1N
InChIInChI=1S/C12H17NO5S/c1-2-17-12(14)9-19(15,16)8-7-18-11-6-4-3-5-10(11)13/h3-6H,2,7-9,13H2,1H3
InChIKeyYXICDDKKOANOAC-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.63
Rot. Bonds7

About ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate

ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate (PubChem CID 43618414) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
PubChem CID43618414
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Nameethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CCOc1ccccc1N
InChIInChI=1S/C12H17NO5S/c1-2-17-12(14)9-19(15,16)8-7-18-11-6-4-3-5-10(11)13/h3-6H,2,7-9,13H2,1H3
InChIKeyYXICDDKKOANOAC-UHFFFAOYSA-N
XLogP0.63
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-acetylphenoxy)ethylsulfonyl]acetate
CID 64635410
ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698855
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CID 517004
2-(3-butylsulfonylpropoxy)aniline
CID 43615873
ethyl 2-propylsulfonylacetate
CID 21245347
ethyl 2-[[2-(2-aminophenoxy)acetyl]amino]acetate
CID 60812238
ethyl 2-(furan-2-ylmethylsulfonyl)acetate
CID 15626811
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CID 43444250
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CID 18954137
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CID 65039767
ethyl 2-(3-chloropropylsulfonyl)acetate
CID 14839457
2-(2-propylsulfonylethoxy)phenol
CID 106726690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate?
The IUPAC name of ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate (CID 43618414) is ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)CCOc1ccccc1N.
What is the InChIKey of ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate?
The InChIKey is YXICDDKKOANOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-2-17-12(14)9-19(15,16)8-7-18-11-6-4-3-5-10(11)13/h3-6H,2,7-9,13H2,1H3.
What are the key properties of ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate?
ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate has a molecular weight of 287.34 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate is sourced from PubChem (CID 43618414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).