[5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate

C16H23NO5S — CID 21190170

IUPAC[5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)CCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C16H23NO5S/c1-15(2,10-11-22-23(3,20)21)8-9-16-7-5-4-6-12(16)13(18)17-14(16)19/h4-7,12H,8-11H2,1-3H3,(H,17,18,19)
InChIKeyJCCYDWBJJDHTHX-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.54
Rot. Bonds7

About [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate

[5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate (PubChem CID 21190170) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate.

Molecular Properties

Compound Name[5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate
PubChem CID21190170
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name[5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate
SMILESCC(C)(CCOS(C)(=O)=O)CCC12C=CC=CC1C(=O)NC2=O
InChIInChI=1S/C16H23NO5S/c1-15(2,10-11-22-23(3,20)21)8-9-16-7-5-4-6-12(16)13(18)17-14(16)19/h4-7,12H,8-11H2,1-3H3,(H,17,18,19)
InChIKeyJCCYDWBJJDHTHX-UHFFFAOYSA-N
XLogP1.54
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.54
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate?
The IUPAC name of [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate (CID 21190170) is [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate.
What is the SMILES notation for [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate?
The canonical SMILES for [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate is CC(C)(CCOS(C)(=O)=O)CCC12C=CC=CC1C(=O)NC2=O.
What is the InChIKey of [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate?
The InChIKey is JCCYDWBJJDHTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-15(2,10-11-22-23(3,20)21)8-9-16-7-5-4-6-12(16)13(18)17-14(16)19/h4-7,12H,8-11H2,1-3H3,(H,17,18,19).
What are the key properties of [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate?
[5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate has a molecular weight of 341.43 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-dioxo-7aH-isoindol-3a-yl)-3,3-dimethylpentyl] methanesulfonate is sourced from PubChem (CID 21190170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).