4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate

C13H17NO4S — CID 87871732

IUPAC4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1cccc2c1CNC2=O
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-8-3-2-5-10-6-4-7-11-12(10)9-14-13(11)15/h4,6-7H,2-3,5,8-9H2,1H3,(H,14,15)
InChIKeyLVQLTMWYZPRTDU-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.23
Rot. Bonds6

About 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate

4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate (PubChem CID 87871732) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate.

Molecular Properties

Compound Name4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate
PubChem CID87871732
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate
SMILESCS(=O)(=O)OCCCCc1cccc2c1CNC2=O
InChIInChI=1S/C13H17NO4S/c1-19(16,17)18-8-3-2-5-10-6-4-7-11-12(10)9-14-13(11)15/h4,6-7H,2-3,5,8-9H2,1H3,(H,14,15)
InChIKeyLVQLTMWYZPRTDU-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate?
The IUPAC name of 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate (CID 87871732) is 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate.
What is the SMILES notation for 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate?
The canonical SMILES for 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate is CS(=O)(=O)OCCCCc1cccc2c1CNC2=O.
What is the InChIKey of 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate?
The InChIKey is LVQLTMWYZPRTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(16,17)18-8-3-2-5-10-6-4-7-11-12(10)9-14-13(11)15/h4,6-7H,2-3,5,8-9H2,1H3,(H,14,15).
What are the key properties of 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate?
4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate has a molecular weight of 283.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-2,3-dihydroisoindol-4-yl)butyl methanesulfonate is sourced from PubChem (CID 87871732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).