potassium 1-(prop-2-en-1-yl)cyclopropane-1-sulfonate

• ChemBase ID: 159680
• Molecular Formular: C6H9KO3S
• Molecular Mass: 200.29716
• Monoisotopic Mass: 199.99094683
• SMILES: C(=C)CC1(CC1)S(=O)(=O)[O-].[K+]
• Canonical SMILES: C=CCC1(CC1)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C6H10O3S.K/c1-2-3-6(4-5-6)10(7,8)9;/h2H,1,3-5H2,(H,7,8,9);/q;+1/p-1
• InChIKey: JPOQAXGFRJANLY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 1-(prop-2-en-1-yl)cyclopropane-1-sulfonate
• IUPAC Traditional name: potassium 1-(prop-2-en-1-yl)cyclopropane-1-sulfonate
• Synonyms: 1-(2-Propen-1-yl)-cyclopropanesulfonic Acid Potassium Salt; 1-Allylcyclopropanesulfonic Acid Potassium Salt

Database IDs

• CAS Number: 923032-57-9
• PubChem SID: 162253815
• PubChem CID: 46780120

CALCULATED PROPERTIES

• Acid pKa: -0.9100125
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4709204
• LogD (pH = 7.4): -1.4709599
• Log P: 0.90543836
• Molar Refractivity: 36.7997 cm^3
• Polarizability: 15.38289 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid