[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate

C15H17NO6S — CID 140522504

IUPAC[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
SMILESCC(C)C(C(=O)COS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO6S/c1-9(2)13(12(17)8-22-23(3,20)21)16-14(18)10-6-4-5-7-11(10)15(16)19/h4-7,9,13H,8H2,1-3H3
InChIKeyRVOOZGNPOMCATF-UHFFFAOYSA-N
MW339.37 g/mol
LogP0.85
Rot. Bonds6

About [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate

[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate (PubChem CID 140522504) has the molecular formula C15H17NO6S and a molecular weight of 339.37 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
PubChem CID140522504
Molecular FormulaC15H17NO6S
Molecular Weight339.37 g/mol
Exact Mass339.08
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
SMILESCC(C)C(C(=O)COS(C)(=O)=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H17NO6S/c1-9(2)13(12(17)8-22-23(3,20)21)16-14(18)10-6-4-5-7-11(10)15(16)19/h4-7,9,13H,8H2,1-3H3
InChIKeyRVOOZGNPOMCATF-UHFFFAOYSA-N
XLogP0.85
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 15513937
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 55926112
2-[3-methyl-1-[4-(2-methylsulfonylethyl)piperazin-1-yl]-1-oxobutan-2-yl]isoindole-1,3-dione
CID 56534036
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533902
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
[2-oxo-2-(propylamino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748024
2-(1,3-dioxoisoindol-2-yl)-N,N-bis(2-methoxyethyl)-3-methylbutanamide
CID 55348961
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533950

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate (CID 140522504) is [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate is CC(C)C(C(=O)COS(C)(=O)=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate?
The InChIKey is RVOOZGNPOMCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6S/c1-9(2)13(12(17)8-22-23(3,20)21)16-14(18)10-6-4-5-7-11(10)15(16)19/h4-7,9,13H,8H2,1-3H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate?
[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate has a molecular weight of 339.37 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate is sourced from PubChem (CID 140522504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).