2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate

C18H17NO7S — CID 2133599

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H17NO7S/c1-24-15-8-7-12(11-16(15)25-2)27(22,23)26-10-9-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyLCZGWILEEZTEJK-UHFFFAOYSA-N
MW391.40 g/mol
LogP1.71
Rot. Bonds7

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate

2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate (PubChem CID 2133599) has the molecular formula C18H17NO7S and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate
PubChem CID2133599
Molecular FormulaC18H17NO7S
Molecular Weight391.40 g/mol
Exact Mass391.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C18H17NO7S/c1-24-15-8-7-12(11-16(15)25-2)27(22,23)26-10-9-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3
InChIKeyLCZGWILEEZTEJK-UHFFFAOYSA-N
XLogP1.71
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate (CID 2133599) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate is COc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate?
The InChIKey is LCZGWILEEZTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7S/c1-24-15-8-7-12(11-16(15)25-2)27(22,23)26-10-9-19-17(20)13-5-3-4-6-14(13)18(19)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate has a molecular weight of 391.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3,4-dimethoxybenzenesulfonate is sourced from PubChem (CID 2133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).