sodium hydrate 2-ethylhexyl sulfate

• ChemBase ID: 293184
• Molecular Formular: C8H19NaO5S
• Molecular Mass: 250.28823
• Monoisotopic Mass: 250.08508899
• SMILES: O=S(=O)(OCC(CC)CCCC)[O-].O.[Na+]
• Canonical SMILES: CCCCC(COS(=O)(=O)[O-])CC.O.[Na+]
• InChI: InChI=1S/C8H18O4S.Na.H2O/c1-3-5-6-8(4-2)7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H,9,10,11);;1H2/q;+1;/p-1
• InChIKey: NTIXQJINVNYHTK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium hydrate 2-ethylhexyl sulfate
• IUPAC Traditional name: sodium hydrate 2-ethylhexyl sulfate
• Synonyms: Sodium 2-ethylhexyl sulfate hydrate

Database IDs

• PubChem SID: 180678715
• PubChem CID: 71464356

CALCULATED PROPERTIES

• Acid pKa: -1.2324681
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18260679
• LogD (pH = 7.4): 0.18258798
• Log P: 2.5589864
• Molar Refractivity: 49.2796 cm^3
• Polarizability: 20.734047 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 40% in aqueous solution