methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate

C18H18O6S2 — CID 171804931

IUPACmethyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(SSc2cccc(OCC(=O)OC)c2)c1
InChIInChI=1S/C18H18O6S2/c1-21-17(19)11-23-13-5-3-7-15(9-13)25-26-16-8-4-6-14(10-16)24-12-18(20)22-2/h3-10H,11-12H2,1-2H3
InChIKeyFHQCWIJNGWKMJL-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.59
Rot. Bonds9

About methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate

methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate (PubChem CID 171804931) has the molecular formula C18H18O6S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate
PubChem CID171804931
Molecular FormulaC18H18O6S2
Molecular Weight394.47 g/mol
Exact Mass394.05
IUPAC Namemethyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(SSc2cccc(OCC(=O)OC)c2)c1
InChIInChI=1S/C18H18O6S2/c1-21-17(19)11-23-13-5-3-7-15(9-13)25-26-16-8-4-6-14(10-16)24-12-18(20)22-2/h3-10H,11-12H2,1-2H3
InChIKeyFHQCWIJNGWKMJL-UHFFFAOYSA-N
XLogP3.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-(3-acetyloxyphenoxy)acetate
CID 20717761
methyl 2-(3-phosphorosophenoxy)acetate
CID 118226316
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 2-[3-(3-hydroxybenzoyl)phenoxy]acetate
CID 14995071
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-[3-(diethylcarbamoylamino)phenoxy]acetate
CID 112728907
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
methyl 2-[3-(but-3-ynoylamino)phenoxy]acetate
CID 114028677
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate (CID 171804931) is methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate is COC(=O)COc1cccc(SSc2cccc(OCC(=O)OC)c2)c1.
What is the InChIKey of methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate?
The InChIKey is FHQCWIJNGWKMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S2/c1-21-17(19)11-23-13-5-3-7-15(9-13)25-26-16-8-4-6-14(10-16)24-12-18(20)22-2/h3-10H,11-12H2,1-2H3.
What are the key properties of methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate?
methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate has a molecular weight of 394.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3-(2-methoxy-2-oxoethoxy)phenyl]disulfanyl]phenoxy]acetate is sourced from PubChem (CID 171804931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).