methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate

C12H17NO5S — CID 64698852

IUPACmethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCOc1ccc(CN)cc1
InChIInChI=1S/C12H17NO5S/c1-17-12(14)9-19(15,16)7-6-18-11-4-2-10(8-13)3-5-11/h2-5H,6-9,13H2,1H3
InChIKeyWUOPDCTUGVQSEP-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.11
Rot. Bonds7

About methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate

methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate (PubChem CID 64698852) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
PubChem CID64698852
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)CCOc1ccc(CN)cc1
InChIInChI=1S/C12H17NO5S/c1-17-12(14)9-19(15,16)7-6-18-11-4-2-10(8-13)3-5-11/h2-5H,6-9,13H2,1H3
InChIKeyWUOPDCTUGVQSEP-UHFFFAOYSA-N
XLogP0.11
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 ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698855
3-[2-(2-methoxy-2-oxoethyl)sulfonylethoxy]benzoic acid
CID 43617875
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
CID 64696809
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
methyl 4-[[2-[4-(aminomethyl)phenoxy]acetyl]amino]butanoate
CID 106484765
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetic acid
CID 82180471
1-[2-(3-aminophenoxy)ethylsulfonyl]propan-2-one
CID 82182930
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
[4-[2-(3-bromophenyl)sulfonylethoxy]phenyl]methanamine
CID 64698467
methyl 2-[1-[[4-(aminomethyl)phenyl]methylsulfonylmethyl]cyclopropyl]acetate
CID 107778688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
The IUPAC name of methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate (CID 64698852) is methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
The canonical SMILES for methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate is COC(=O)CS(=O)(=O)CCOc1ccc(CN)cc1.
What is the InChIKey of methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
The InChIKey is WUOPDCTUGVQSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-12(14)9-19(15,16)7-6-18-11-4-2-10(8-13)3-5-11/h2-5H,6-9,13H2,1H3.
What are the key properties of methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate has a molecular weight of 287.34 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate is sourced from PubChem (CID 64698852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).