3-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate

• ChemBase ID: 83360
• Molecular Formular: C11H21NO5S
• Molecular Mass: 279.35314
• Monoisotopic Mass: 279.11404378
• SMILES: S(=O)(=O)([O-])CCC[N+](CC#CCOCCO)(C)C
• Canonical SMILES: OCCOCC#CC[N+](CCCS(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C11H21NO5S/c1-12(2,7-5-11-18(14,15)16)6-3-4-9-17-10-8-13/h13H,5-11H2,1-2H3
• InChIKey: CRXLPJIICVJRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]dimethylazaniumyl}propane-1-sulfonate
• IUPAC Traditional name: 3-{[4-(2-hydroxyethoxy)but-2-yn-1-yl]dimethylaminio}propane-1-sulfonate
• Synonyms: 3-{1-[4-(2-hydroxyethoxy)but-2-ynyl]-1,1-dimethylammonio}propane-1-sulphonate

Database IDs

• MDL Number: MFCD00101663
• PubChem SID: 162070478
• PubChem CID: 2780166

CALCULATED PROPERTIES

• Acid pKa: -1.2066072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1315491
• LogD (pH = 7.4): -3.1315491
• Log P: -3.1574776
• Molar Refractivity: 80.2309 cm^3
• Polarizability: 27.28619 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true