(icosyloxy)sulfonic acid

• ChemBase ID: 107309
• Molecular Formular: C20H42O4S
• Molecular Mass: 378.61008
• Monoisotopic Mass: 378.28038082
• SMILES: CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
• InChI: InChI=1S/C20H42O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25(21,22)23/h2-20H2,1H3,(H,21,22,23)
• InChIKey: DLFKFFZPKVOYJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (icosyloxy)sulfonic acid
• IUPAC Traditional name: icosyloxysulfonic acid
• Synonyms: 1-EICOSYLSULFATE SODIUM SALT

Database IDs

• CAS Number: 67633-89-0
• PubChem SID: 162088798
• PubChem CID: 83208

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.597019
• LogD (pH = 7.4): 5.5970078
• Log P: 7.9734063
• Molar Refractivity: 105.7427 cm^3
• Polarizability: 42.867687 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05203300

MP Biomedicals Rare Chemical collection