sodium 2-{2-[2-(tetradecyloxy)ethoxy]ethoxy}ethyl sulfate

• ChemBase ID: 129540
• Molecular Formular: C20H41NaO7S
• Molecular Mass: 448.59011
• Monoisotopic Mass: 448.24706893
• SMILES: CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H42O7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-15-16-25-17-18-26-19-20-27-28(21,22)23;/h2-20H2,1H3,(H,21,22,23);/q;+1/p-1
• InChIKey: MDSQKJDNWUMBQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{2-[2-(tetradecyloxy)ethoxy]ethoxy}ethyl sulfate
• IUPAC Traditional name: sodium 2-{2-[2-(tetradecyloxy)ethoxy]ethoxy}ethyl sulfate
• Synonyms: PEG-(1-4) myristyl ether sulfate, sodium saltPOE(2) myristyl ether sulfatesodium diethylene glycol myristyl ether sulfatesodium myristyl ether sulfate; Sodium myreth sulfate

Database IDs

• CAS Number: 25446-80-4
• EC Number: 246-986-8
• PubChem SID: 162223832
• PubChem CID: 23682189
• Wikipedia Title: Sodium_myreth_sulfate

CALCULATED PROPERTIES

• Acid pKa: -1.8581715
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7886734
• LogD (pH = 7.4): 2.788669
• Log P: 5.1650677
• Molar Refractivity: 110.1455 cm^3
• Polarizability: 44.890823 Å^3
• Polar Surface Area: 94.12 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false