potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate

C10H8KNO5S — CID 22960477

IUPACpotassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H9NO5S.K/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16;/h1-4H,5-6H2,(H,14,15,16);/q;+1/p-1
InChIKeyUHZPGGARCNRPBD-UHFFFAOYSA-M
MW293.34 g/mol
LogP-3.17
Rot. Bonds3

About potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate

potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate (PubChem CID 22960477) has the molecular formula C10H8KNO5S and a molecular weight of 293.34 g/mol. Its IUPAC name is potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
PubChem CID22960477
Molecular FormulaC10H8KNO5S
Molecular Weight293.34 g/mol
Exact Mass292.98
IUPAC Namepotassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H9NO5S.K/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16;/h1-4H,5-6H2,(H,14,15,16);/q;+1/p-1
InChIKeyUHZPGGARCNRPBD-UHFFFAOYSA-M
XLogP-3.17
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-3.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Phosmet
CID 12901
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
N-Methylphthalimide
CID 11074
Phosmet oxon
CID 77323
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
N-Cyclohexylphthalimide
CID 225739
Phthalimidoacetone
CID 235046
Potassium phthalimide
CID 3356745

Frequently Asked Questions

What is the IUPAC name of potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The IUPAC name of potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate (CID 22960477) is potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate.
What is the SMILES notation for potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The canonical SMILES for potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The InChIKey is UHZPGGARCNRPBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO5S.K/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16;/h1-4H,5-6H2,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate has a molecular weight of 293.34 g/mol, XLogP of -3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(1,3-dioxoisoindol-2-yl)ethanesulfonate is sourced from PubChem (CID 22960477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).