methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate

C17H16O10S2 — CID 91711137

IUPACmethyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H16O10S2/c1-24-16(18)12-3-7-14(8-4-12)26-28(20,21)11-29(22,23)27-15-9-5-13(6-10-15)17(19)25-2/h3-10H,11H2,1-2H3
InChIKeyMYOKSMGOMKYZII-UHFFFAOYSA-N
MW444.44 g/mol
LogP1.33
Rot. Bonds8

About methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate

methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate (PubChem CID 91711137) has the molecular formula C17H16O10S2 and a molecular weight of 444.44 g/mol. Its IUPAC name is methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate
PubChem CID91711137
Molecular FormulaC17H16O10S2
Molecular Weight444.44 g/mol
Exact Mass444.02
IUPAC Namemethyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate
SMILESCOC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C17H16O10S2/c1-24-16(18)12-3-7-14(8-4-12)26-28(20,21)11-29(22,23)27-15-9-5-13(6-10-15)17(19)25-2/h3-10H,11H2,1-2H3
InChIKeyMYOKSMGOMKYZII-UHFFFAOYSA-N
XLogP1.33
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
methyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 88543033
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
formaldehyde;methyl 4-(4-methoxyphenyl)sulfonylbenzoate
CID 143113216
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
(4-methoxycarbonylphenyl) 2-ethylsulfonylbenzoate
CID 8777351
methyl 4-(4-methoxycarbonylphenoxy)carbothioyloxybenzoate
CID 14022563
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate?
The IUPAC name of methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate (CID 91711137) is methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate.
What is the SMILES notation for methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate?
The canonical SMILES for methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate is COC(=O)c1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate?
The InChIKey is MYOKSMGOMKYZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O10S2/c1-24-16(18)12-3-7-14(8-4-12)26-28(20,21)11-29(22,23)27-15-9-5-13(6-10-15)17(19)25-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate?
methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate has a molecular weight of 444.44 g/mol, XLogP of 1.33, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methoxycarbonylphenoxy)sulfonylmethylsulfonyloxy]benzoate is sourced from PubChem (CID 91711137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).