methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate

C11H15NO4S — CID 64699257

IUPACmethyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C11H15NO4S/c1-16-11(13)8-17(14,15)7-10-4-2-9(6-12)3-5-10/h2-5H,6-8,12H2,1H3
InChIKeyHYINPNLXXBSLAF-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.23
Rot. Bonds5

About methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate

methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate (PubChem CID 64699257) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate
PubChem CID64699257
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)Cc1ccc(CN)cc1
InChIInChI=1S/C11H15NO4S/c1-16-11(13)8-17(14,15)7-10-4-2-9(6-12)3-5-10/h2-5H,6-8,12H2,1H3
InChIKeyHYINPNLXXBSLAF-UHFFFAOYSA-N
XLogP0.23
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate?
The IUPAC name of methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate (CID 64699257) is methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate is COC(=O)CS(=O)(=O)Cc1ccc(CN)cc1.
What is the InChIKey of methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate?
The InChIKey is HYINPNLXXBSLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-16-11(13)8-17(14,15)7-10-4-2-9(6-12)3-5-10/h2-5H,6-8,12H2,1H3.
What are the key properties of methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate?
methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate has a molecular weight of 257.31 g/mol, XLogP of 0.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(aminomethyl)phenyl]methylsulfonyl]acetate is sourced from PubChem (CID 64699257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).