(1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate

C15H11NO6S — CID 2196958

IUPAC(1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C15H11NO6S/c1-21-10-6-8-11(9-7-10)23(19,20)22-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
InChIKeyRIBDMJCPHXJUPK-UHFFFAOYSA-N
MW333.32 g/mol
LogP1.61
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate

(1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate (PubChem CID 2196958) has the molecular formula C15H11NO6S and a molecular weight of 333.32 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate
PubChem CID2196958
Molecular FormulaC15H11NO6S
Molecular Weight333.32 g/mol
Exact Mass333.03
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C15H11NO6S/c1-21-10-6-8-11(9-7-10)23(19,20)22-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3
InChIKeyRIBDMJCPHXJUPK-UHFFFAOYSA-N
XLogP1.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethoxybenzenesulfonic acid (1,3-dioxo-2-isoindolyl) ester
CID 2201555
Phenyl 1,1,3-trioxo-1,2-benzothiazole-2-carboxylate
CID 134226740
2-(4-Methoxyphenyl)sulfonylisoindole-1,3-dione
CID 86167049
2-((4-Methoxybenzyl)oxy)isoindoline-1,3-dione
CID 717891
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl 2-(4-methoxyphenyl)acetate
CID 132893832
2-((4-Methoxyphenyl)thio)isoindoline-1,3-dione
CID 12879123
2-(1,3-Dioxoisoindolin-2-yl)ethyl 3,4-dimethoxybenzenesulfonate
CID 2133599
2-[3-(4-Methoxyphenyl)prop-2-ynoxy]isoindole-1,3-dione
CID 10662495
2-(4-Methoxyphenoxy)isoindoline-1,3-dione
CID 101125866
1,3-Dioxoisoindolin-2-yl 4-(4-methoxyphenyl)butanoate
CID 165979848
N-[(E)-[2-(1,3-dioxoisoindolin-2-yl)-1-methyl-ethylidene]amino]-4-methoxy-benzenesulfonamide
CID 9555856
N-[(E)-2-(1,3-dioxoisoindolin-2-yl)ethylideneamino]-4-methoxy-benzenesulfonamide
CID 9571276

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate (CID 2196958) is (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate?
The InChIKey is RIBDMJCPHXJUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6S/c1-21-10-6-8-11(9-7-10)23(19,20)22-16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate?
(1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate has a molecular weight of 333.32 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-methoxybenzenesulfonate is sourced from PubChem (CID 2196958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).