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

C10H8KNO5S — CID 140883913

IUPACpotassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate
SMILESCC(N1C(=O)c2ccccc2C1=O)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H9NO5S.K/c1-6(17(14,15)16)11-9(12)7-4-2-3-5-8(7)10(11)13;/h2-6H,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyHKONWMZLALRJHK-UHFFFAOYSA-M
MW293.34 g/mol
LogP-2.82
Rot. Bonds2

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

potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate (PubChem CID 140883913) has the molecular formula C10H8KNO5S and a molecular weight of 293.34 g/mol. Its IUPAC name is potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate.

Molecular Properties

Compound Namepotassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate
PubChem CID140883913
Molecular FormulaC10H8KNO5S
Molecular Weight293.34 g/mol
Exact Mass292.98
IUPAC Namepotassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate
SMILESCC(N1C(=O)c2ccccc2C1=O)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C10H9NO5S.K/c1-6(17(14,15)16)11-9(12)7-4-2-3-5-8(7)10(11)13;/h2-6H,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyHKONWMZLALRJHK-UHFFFAOYSA-M
XLogP-2.82
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-2.82
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

potassium 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 19205374
tetrakis((2S)-2-(1,3-dioxoisoindol-2-yl)propanoate);bis(rhodium(2+))
CID 56647031
CID 163871249
CID 163871249
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
2-propan-2-ylsulfonylisoindole-1,3-dione
CID 164625261
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
sodium 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19205516
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
[(2R)-2-(1,3-dioxoisoindol-2-yl)propyl] 4-methylbenzenesulfonate
CID 13477642
[3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopentyl] methanesulfonate
CID 140522504

Frequently Asked Questions

What is the IUPAC name of potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The IUPAC name of potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate (CID 140883913) is potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate.
What is the SMILES notation for potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The canonical SMILES for potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate is CC(N1C(=O)c2ccccc2C1=O)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
The InChIKey is HKONWMZLALRJHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9NO5S.K/c1-6(17(14,15)16)11-9(12)7-4-2-3-5-8(7)10(11)13;/h2-6H,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate?
potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate has a molecular weight of 293.34 g/mol, XLogP of -2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-(1,3-dioxoisoindol-2-yl)ethanesulfonate is sourced from PubChem (CID 140883913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).