2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione

C21H15NO5S — CID 10500776

IUPAC2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)c2ccc(ON3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15NO5S/c1-14-6-10-16(11-7-14)28(25,26)17-12-8-15(9-13-17)27-22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3
InChIKeyOUOCNOHRDTUYPR-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.42
Rot. Bonds4

About 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione

2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione (PubChem CID 10500776) has the molecular formula C21H15NO5S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione
PubChem CID10500776
Molecular FormulaC21H15NO5S
Molecular Weight393.42 g/mol
Exact Mass393.07
IUPAC Name2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)c2ccc(ON3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15NO5S/c1-14-6-10-16(11-7-14)28(25,26)17-12-8-15(9-13-17)27-22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3
InChIKeyOUOCNOHRDTUYPR-UHFFFAOYSA-N
XLogP3.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenoxy)isoindole-1,3-dione
CID 154814720
2-(4-chlorophenoxy)isoindole-1,3-dione
CID 15370735
1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
CID 2252474
1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]sulfonylbenzene
CID 14008088
(1,3-dioxoisoindol-2-yl) 4-methylbenzenesulfonate;(2,5-dioxopyrrolidin-1-yl) 4-methylbenzenesulfonate
CID 87855756
2,3-bis(4-methylphenoxy)naphthalene-1,4-dione
CID 14091253
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
methanol;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 157486771
methanamine;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene)
CID 23341933
1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158182934
1-methyl-4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]benzene;1-methyl-4-[4-[4-[4-(4-methylphenyl)phenyl]sulfonylphenyl]phenyl]benzene;1-methyl-4-[4-(4-methylphenyl)sulfonylphenyl]benzene;1-methyl-4-[4-[4-(4-methylphenyl)sulfonylphenyl]phenyl]benzene
CID 161103806

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione (CID 10500776) is 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)c2ccc(ON3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione?
The InChIKey is OUOCNOHRDTUYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5S/c1-14-6-10-16(11-7-14)28(25,26)17-12-8-15(9-13-17)27-22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione?
2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione has a molecular weight of 393.42 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylphenoxy]isoindole-1,3-dione is sourced from PubChem (CID 10500776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).