methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate

C18H19NO5S — CID 18379643

IUPACmethyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H19NO5S/c1-23-18(20)13-25(21,22)19-11-17(12-19)24-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3
InChIKeyDDRSXOZYELZPFK-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.92
Rot. Bonds6

About methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate

methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate (PubChem CID 18379643) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate
PubChem CID18379643
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Namemethyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CC(Oc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C18H19NO5S/c1-23-18(20)13-25(21,22)19-11-17(12-19)24-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3
InChIKeyDDRSXOZYELZPFK-UHFFFAOYSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate?
The IUPAC name of methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate (CID 18379643) is methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate is COC(=O)CS(=O)(=O)N1CC(Oc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate?
The InChIKey is DDRSXOZYELZPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-23-18(20)13-25(21,22)19-11-17(12-19)24-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3.
What are the key properties of methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate?
methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate has a molecular weight of 361.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-phenylphenoxy)azetidin-1-yl]sulfonylacetate is sourced from PubChem (CID 18379643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).