barium(2+) ion 18-sulfonatooctadecanoate

• ChemBase ID: 109664
• Molecular Formular: C18H34BaO5S
• Molecular Mass: 499.85156
• Monoisotopic Mass: 500.11794219
• SMILES: [Ba+2].[O-]C(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-]
• Canonical SMILES: [O-]C(=O)CCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Ba+2]
• InChI: InChI=1S/C18H36O5S.Ba/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23;/h1-17H2,(H,19,20)(H,21,22,23);/q;+2/p-2
• InChIKey: JTABNXMDQNCZEZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion 18-sulfonatooctadecanoate
• IUPAC Traditional name: barium(2+) 18-sulfonatooctadecanoate
• Synonyms: BARIUM SULFOSTEARATE

Database IDs

• CAS Number: 1115-17-9
• PubChem SID: 162095254
• PubChem CID: 25021283

CALCULATED PROPERTIES

• Acid pKa: -0.58554405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3873143
• LogD (pH = 7.4): 0.6280959
• Log P: 5.419434
• Molar Refractivity: 106.3237 cm^3
• Polarizability: 38.80947 Å^3
• Polar Surface Area: 97.33 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212094

MP Biomedicals Rare Chemical collection