sodium 2-(nonanoyloxy)benzene-1-sulfonate

• ChemBase ID: 129543
• Molecular Formular: C15H21NaO5S
• Molecular Mass: 336.37901
• Monoisotopic Mass: 336.10073905
• SMILES: [Na+].O=C(Oc1ccccc1S(=O)(=O)[O-])CCCCCCCC
• Canonical SMILES: CCCCCCCCC(=O)Oc1ccccc1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C15H22O5S.Na/c1-2-3-4-5-6-7-12-15(16)20-13-10-8-9-11-14(13)21(17,18)19;/h8-11H,2-7,12H2,1H3,(H,17,18,19);/q;+1/p-1
• InChIKey: QSKQNALVHFTOQX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(nonanoyloxy)benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-(nonanoyloxy)benzenesulfonate
• Synonyms: 4-Sulfophenyl nonanoate sodium salt; Sodium p-nonanoyloxybenzenesulfonate; p-(Nonanoyloxy)benzenesulfonic acid sodium salt; p-Sodiosulfophenyl nonanoate; Sodium nonanoyloxybenzenesulfonate

Database IDs

• CAS Number: 89740-11-4
• PubChem SID: 162223835
• PubChem CID: 23665774; 174822
• Chemspider ID: 152449
• Wikipedia Title: Sodium_nonanoyloxybenzenesulfonate

CALCULATED PROPERTIES

• Acid pKa: -2.1609135
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7529649
• LogD (pH = 7.4): 1.7529626
• Log P: 4.129361
• Molar Refractivity: 78.9241 cm^3
• Polarizability: 32.1674 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true