2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate

C11H13NO4S — CID 122678377

IUPAC2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C11H13NO4S/c1-17(14,15)16-7-6-10-8-4-2-3-5-9(8)11(13)12-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyJAZIUUOPQRTJDO-JTQLQIEISA-N
MW255.29 g/mol
LogP0.84
Rot. Bonds4

About 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate

2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate (PubChem CID 122678377) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate
PubChem CID122678377
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H]1NC(=O)c2ccccc21
InChIInChI=1S/C11H13NO4S/c1-17(14,15)16-7-6-10-8-4-2-3-5-9(8)11(13)12-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1
InChIKeyJAZIUUOPQRTJDO-JTQLQIEISA-N
XLogP0.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetic acid
CID 281699
Taltrimide
CID 71248
(3S)-3-butyl-2,3-dihydroisoindol-1-one
CID 71716258
(3-Oxo-2,3-dihydro-1H-isoindol-1-yl)-acetic acid ethyl ester
CID 3095116
3-Methyl-1-isoindolinone, (3R)-
CID 10582918
3-Methyl-1-isoindolinone
CID 11286552
methyl 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetate
CID 96522895
(3R)-3-butyl-2,3-dihydroisoindol-1-one
CID 71717489
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetic acid
CID 802116
(3-Oxo-2,3-dihydro-1H-isoindol-1-yl)-acetic acid methyl ester
CID 12837909
3-Prop-2-enyl-2,3-dihydroisoindol-1-one
CID 85320754
Dimethyl 2-(3-oxo-1,2-dihydroisoindol-1-yl)propanedioate
CID 101538494

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate (CID 122678377) is 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCC[C@@H]1NC(=O)c2ccccc21.
What is the InChIKey of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate?
The InChIKey is JAZIUUOPQRTJDO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO4S/c1-17(14,15)16-7-6-10-8-4-2-3-5-9(8)11(13)12-10/h2-5,10H,6-7H2,1H3,(H,12,13)/t10-/m0/s1.
What are the key properties of 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate?
2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate has a molecular weight of 255.29 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 122678377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).