sodium 2-[(diethylamino)methyl]benzene-1-sulfonate

• ChemBase ID: 238638
• Molecular Formular: C11H16NNaO3S
• Molecular Mass: 265.30441
• Monoisotopic Mass: 265.07485866
• SMILES: S(=O)(=O)(c1c(CN(CC)CC)cccc1)[O-].[Na+]
• Canonical SMILES: CCN(Cc1ccccc1S(=O)(=O)[O-])CC.[Na+]
• InChI: InChI=1S/C11H17NO3S.Na/c1-3-12(4-2)9-10-7-5-6-8-11(10)16(13,14)15;/h5-8H,3-4,9H2,1-2H3,(H,13,14,15);/q;+1/p-1
• InChIKey: ZUQIRSNZBVAHFC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(diethylamino)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(diethylamino)methyl]benzenesulfonate
• Synonyms: sodium 2-[(diethylamino)methyl]benzene-1-sulfonate

Database IDs

• MDL Number: MFCD22378609
• PubChem SID: 164294548
• PubChem CID: 71756208

CALCULATED PROPERTIES

• Acid pKa: -2.1287723
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3308188
• LogD (pH = 7.4): 0.289987
• Log P: 0.3313681
• Molar Refractivity: 63.5987 cm^3
• Polarizability: 25.54873 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.893

Product Information

• Purity: 95%