methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate

C22H18O9S — CID 18325108

IUPACmethyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COS(C)(=O)=O)OCO3
InChIInChI=1S/C22H18O9S/c1-26-22(23)14-7-12-4-6-17-21(30-11-28-17)20(12)19(15(14)9-31-32(2,24)25)13-3-5-16-18(8-13)29-10-27-16/h3-8H,9-11H2,1-2H3
InChIKeyCPYPMLFMAITBNF-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.23
Rot. Bonds5

About methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate

methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate (PubChem CID 18325108) has the molecular formula C22H18O9S and a molecular weight of 458.44 g/mol. Its IUPAC name is methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
PubChem CID18325108
Molecular FormulaC22H18O9S
Molecular Weight458.44 g/mol
Exact Mass458.07
IUPAC Namemethyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate
SMILESCOC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COS(C)(=O)=O)OCO3
InChIInChI=1S/C22H18O9S/c1-26-22(23)14-7-12-4-6-17-21(30-11-28-17)20(12)19(15(14)9-31-32(2,24)25)13-3-5-16-18(8-13)29-10-27-16/h3-8H,9-11H2,1-2H3
InChIKeyCPYPMLFMAITBNF-UHFFFAOYSA-N
XLogP3.23
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 5273805
[8-(acetyloxymethyl)-9-(3,4-dihydroxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71584088
[8-(acetyloxymethyl)-9-(4-hydroxy-3-methoxyphenyl)benzo[g][1,3]benzodioxol-7-yl]methyl acetate
CID 71583984
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
ethyl 9-(1,3-benzodioxol-5-yl)-8-(2-ethoxy-2-oxoethyl)-[1,3]dioxolo[4,5-f]quinoline-7-carboxylate
CID 18325078
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
10-(1,3-benzodioxol-5-yl)-7,8-dihydro-[1,3]benzodioxolo[6,7-f]isoindol-9-one
CID 5273790
11-(1,3-benzodioxol-5-yl)-8,9-dihydro-[1,3]benzodioxolo[7,6-g]phthalazine-7,10-dione
CID 6320331
sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate
CID 23666356
10-(1,3-benzodioxol-5-yl)-8-methyl-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one
CID 5273793
methyl 7-methoxy-6-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-benzodioxole-5-carboxylate
CID 166632694

Frequently Asked Questions

What is the IUPAC name of methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
The IUPAC name of methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate (CID 18325108) is methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate is COC(=O)c1cc2ccc3c(c2c(-c2ccc4c(c2)OCO4)c1COS(C)(=O)=O)OCO3.
What is the InChIKey of methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
The InChIKey is CPYPMLFMAITBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O9S/c1-26-22(23)14-7-12-4-6-17-21(30-11-28-17)20(12)19(15(14)9-31-32(2,24)25)13-3-5-16-18(8-13)29-10-27-16/h3-8H,9-11H2,1-2H3.
What are the key properties of methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate?
methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(1,3-benzodioxol-5-yl)-8-(methylsulfonyloxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 18325108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).