methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate

C20H22O9S2 — CID 1378976

IUPACmethyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(=O)OC)cc2)cc1
InChIInChI=1S/C20H22O9S2/c1-27-19(21)11-13-30(23,24)17-7-3-15(4-8-17)29-16-5-9-18(10-6-16)31(25,26)14-12-20(22)28-2/h3-10H,11-14H2,1-2H3
InChIKeyOCLMJYAUGDGANL-UHFFFAOYSA-N
MW470.52 g/mol
LogP2.15
Rot. Bonds10

About methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate

methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate (PubChem CID 1378976) has the molecular formula C20H22O9S2 and a molecular weight of 470.52 g/mol. Its IUPAC name is methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate
PubChem CID1378976
Molecular FormulaC20H22O9S2
Molecular Weight470.52 g/mol
Exact Mass470.07
IUPAC Namemethyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(=O)OC)cc2)cc1
InChIInChI=1S/C20H22O9S2/c1-27-19(21)11-13-30(23,24)17-7-3-15(4-8-17)29-16-5-9-18(10-6-16)31(25,26)14-12-20(22)28-2/h3-10H,11-14H2,1-2H3
InChIKeyOCLMJYAUGDGANL-UHFFFAOYSA-N
XLogP2.15
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate (CID 1378976) is methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate is COC(=O)CCS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)CCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate?
The InChIKey is OCLMJYAUGDGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O9S2/c1-27-19(21)11-13-30(23,24)17-7-3-15(4-8-17)29-16-5-9-18(10-6-16)31(25,26)14-12-20(22)28-2/h3-10H,11-14H2,1-2H3.
What are the key properties of methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate?
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate has a molecular weight of 470.52 g/mol, XLogP of 2.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[4-(3-methoxy-3-oxopropyl)sulfonylphenoxy]phenyl]sulfonylpropanoate is sourced from PubChem (CID 1378976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).