(icosyloxy)sulfonic acid sodium

• ChemBase ID: 153342
• Molecular Formular: C20H42NaO4S
• Molecular Mass: 401.59985
• Monoisotopic Mass: 401.27015011
• SMILES: CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O.[Na]
• InChI: InChI=1S/C20H42O4S.Na/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: VYNXQYQAZMYHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (icosyloxy)sulfonic acid sodium
• IUPAC Traditional name: icosyloxysulfonic acid sodium
• Synonyms: 1-Eicosanyl sulfate; Arachidyl sulfate sodium salt; Eicosyl sodium sulfate; Eicosyl sulfate sodium salt; Sodium eicosyl sulfate

Database IDs

• CAS Number: 13177-49-6
• EC Number: 236-125-4
• MDL Number: MFCD00047768
• PubChem SID: 24891119; 162247481
• PubChem CID: 16218951

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

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: C20H41O4SNa