sodium 4-[(2,2-dimethylpropanoyl)oxy]benzene-1-sulfonate

• ChemBase ID: 288042
• Molecular Formular: C11H13NaO5S
• Molecular Mass: 280.27269
• Monoisotopic Mass: 280.0381388
• SMILES: O=S(=O)(c1ccc(OC(=O)C(C)(C)C)cc1)[O-].[Na+]
• Canonical SMILES: O=C(C(C)(C)C)Oc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C11H14O5S.Na/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15;/h4-7H,1-3H3,(H,13,14,15);/q;+1/p-1
• InChIKey: YJWRXNUCTLGRAC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[(2,2-dimethylpropanoyl)oxy]benzene-1-sulfonate
• IUPAC Traditional name: sodium 4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonate
• Synonyms: Sodium 4-(pivaloyloxy)benzenesulfonate

Database IDs

• CAS Number: 188114-91-2
• PubChem SID: 180673573
• PubChem CID: 23717480

CALCULATED PROPERTIES

• Acid pKa: -2.0965672
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18455374
• LogD (pH = 7.4): 0.18455118
• Log P: 2.56095
• Molar Refractivity: 60.3936 cm^3
• Polarizability: 24.844908 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%