methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate

C22H21NO8S — CID 2959241

IUPACmethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21NO8S/c1-30-21(26)15-9-7-14(8-10-15)13-31-22(27)18(11-12-32(2,28)29)23-19(24)16-5-3-4-6-17(16)20(23)25/h3-10,18H,11-13H2,1-2H3
InChIKeyLEXFUHGUZHSTBW-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.62
Rot. Bonds8

About methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate

methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate (PubChem CID 2959241) has the molecular formula C22H21NO8S and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate
PubChem CID2959241
Molecular FormulaC22H21NO8S
Molecular Weight459.48 g/mol
Exact Mass459.10
IUPAC Namemethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21NO8S/c1-30-21(26)15-9-7-14(8-10-15)13-31-22(27)18(11-12-32(2,28)29)23-19(24)16-5-3-4-6-17(16)20(23)25/h3-10,18H,11-13H2,1-2H3
InChIKeyLEXFUHGUZHSTBW-UHFFFAOYSA-N
XLogP1.62
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate (CID 2959241) is methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate is COC(=O)c1ccc(COC(=O)C(CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate?
The InChIKey is LEXFUHGUZHSTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8S/c1-30-21(26)15-9-7-14(8-10-15)13-31-22(27)18(11-12-32(2,28)29)23-19(24)16-5-3-4-6-17(16)20(23)25/h3-10,18H,11-13H2,1-2H3.
What are the key properties of methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate?
methyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate has a molecular weight of 459.48 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 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxymethyl]benzoate is sourced from PubChem (CID 2959241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).