(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate

C11H13NO4S — CID 175608479

IUPAC(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C11H13NO4S/c1-3-17(14,15)16-9-5-4-8-7-12(2)11(13)10(8)6-9/h4-6H,3,7H2,1-2H3
InChIKeyAUROAZBZZVREOQ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.00
Rot. Bonds3

About (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate

(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate (PubChem CID 175608479) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate.

Molecular Properties

Compound Name(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate
PubChem CID175608479
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc2c(c1)C(=O)N(C)C2
InChIInChI=1S/C11H13NO4S/c1-3-17(14,15)16-9-5-4-8-7-12(2)11(13)10(8)6-9/h4-6H,3,7H2,1-2H3
InChIKeyAUROAZBZZVREOQ-UHFFFAOYSA-N
XLogP1.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate?
The IUPAC name of (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate (CID 175608479) is (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate.
What is the SMILES notation for (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate?
The canonical SMILES for (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate is CCS(=O)(=O)Oc1ccc2c(c1)C(=O)N(C)C2.
What is the InChIKey of (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate?
The InChIKey is AUROAZBZZVREOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-3-17(14,15)16-9-5-4-8-7-12(2)11(13)10(8)6-9/h4-6H,3,7H2,1-2H3.
What are the key properties of (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate?
(2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate has a molecular weight of 255.29 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-1H-isoindol-5-yl) ethanesulfonate is sourced from PubChem (CID 175608479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).