4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate

C13H15NO5S — CID 138695385

IUPAC4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
SMILESCC(CCN1C(=O)c2ccccc2C1=O)OS(C)(=O)=O
InChIInChI=1S/C13H15NO5S/c1-9(19-20(2,17)18)7-8-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyNNJCMNQQRBWYEK-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.04
Rot. Bonds5

About 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate

4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate (PubChem CID 138695385) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
PubChem CID138695385
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
SMILESCC(CCN1C(=O)c2ccccc2C1=O)OS(C)(=O)=O
InChIInChI=1S/C13H15NO5S/c1-9(19-20(2,17)18)7-8-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3
InChIKeyNNJCMNQQRBWYEK-UHFFFAOYSA-N
XLogP1.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
2-[(3R)-3-piperidin-4-ylbutyl]isoindole-1,3-dione
CID 70929216
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
2-[(3R,4S)-3-hydroxy-4-methyl-5-oxohexyl]isoindole-1,3-dione
CID 59923990
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[(3R)-3-(1H-pyrazolo[3,4-c]pyridin-5-yloxy)butyl]isoindole-1,3-dione
CID 167524272
10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
1-amino-4-(1,3-dioxoisoindol-2-yl)-1-oxobutane-2-sulfonic acid
CID 174304995
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione
CID 146387363

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate (CID 138695385) is 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate is CC(CCN1C(=O)c2ccccc2C1=O)OS(C)(=O)=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate?
The InChIKey is NNJCMNQQRBWYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-9(19-20(2,17)18)7-8-14-12(15)10-5-3-4-6-11(10)13(14)16/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate?
4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate has a molecular weight of 297.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate is sourced from PubChem (CID 138695385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).