methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate

C18H18O8S — CID 1368450

IUPACmethyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O8S/c1-23-17(19)11-25-13-3-7-15(8-4-13)27(21,22)16-9-5-14(6-10-16)26-12-18(20)24-2/h3-10H,11-12H2,1-2H3
InChIKeyJMCUYDLHMCGURC-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.62
Rot. Bonds8

About methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate

methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate (PubChem CID 1368450) has the molecular formula C18H18O8S and a molecular weight of 394.40 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate
PubChem CID1368450
Molecular FormulaC18H18O8S
Molecular Weight394.40 g/mol
Exact Mass394.07
IUPAC Namemethyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C18H18O8S/c1-23-17(19)11-25-13-3-7-15(8-4-13)27(21,22)16-9-5-14(6-10-16)26-12-18(20)24-2/h3-10H,11-12H2,1-2H3
InChIKeyJMCUYDLHMCGURC-UHFFFAOYSA-N
XLogP1.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate (CID 1368450) is methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate?
The InChIKey is JMCUYDLHMCGURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O8S/c1-23-17(19)11-25-13-3-7-15(8-4-13)27(21,22)16-9-5-14(6-10-16)26-12-18(20)24-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate?
methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate has a molecular weight of 394.40 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]sulfonylphenoxy]acetate is sourced from PubChem (CID 1368450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).