sodium 6-methylheptyl sulfate

• ChemBase ID: 293532
• Molecular Formular: C8H17NaO4S
• Molecular Mass: 232.27295
• Monoisotopic Mass: 232.07452431
• SMILES: O=S(=O)(OCCCCCC(C)C)[O-].[Na+]
• Canonical SMILES: CC(CCCCCOS(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C8H18O4S.Na/c1-8(2)6-4-3-5-7-12-13(9,10)11;/h8H,3-7H2,1-2H3,(H,9,10,11);/q;+1/p-1
• InChIKey: WOSBDFMUPUONBL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 6-methylheptyl sulfate
• IUPAC Traditional name: sodium 6-methylheptyl sulfate
• Synonyms: Sodium 6-methylheptyl sulfate

Database IDs

• CAS Number: 71880-77-8
• PubChem SID: 180679063
• PubChem CID: 23688299

CALCULATED PROPERTIES

• Acid pKa: -1.2322538
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10465307
• LogD (pH = 7.4): 0.104634255
• Log P: 2.4810328
• Molar Refractivity: 49.3566 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: 95+%