3-{[3-(4-heptylphenyl)-3-hydroxypropyl]dimethylazaniumyl}propane-1-sulfonate

• ChemBase ID: 153834
• Molecular Formular: C21H37NO4S
• Molecular Mass: 399.58778
• Monoisotopic Mass: 399.24432967
• SMILES: CCCCCCCc1ccc(cc1)C(CC[N+](C)(C)CCCS(=O)(=O)[O-])O
• Canonical SMILES: CCCCCCCc1ccc(cc1)C(CC[N+](CCCS(=O)(=O)[O-])(C)C)O
• InChI: InChI=1S/C21H37NO4S/c1-4-5-6-7-8-10-19-11-13-20(14-12-19)21(23)15-17-22(2,3)16-9-18-27(24,25)26/h11-14,21,23H,4-10,15-18H2,1-3H3
• InChIKey: FUPYROAFYPQUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-heptylphenyl)-3-hydroxypropyl]dimethylazaniumyl}propane-1-sulfonate
• IUPAC Traditional name: 3-{[3-(4-heptylphenyl)-3-hydroxypropyl]dimethylammonio}propane-1-sulfonate
• Synonyms: 3-(4-Heptyl)phenyl-3-hydroxypropyl)dimethylammoniopropanesulfonate; C7BzO

Database IDs

• MDL Number: MFCD04039997
• PubChem SID: 24892277; 162247973
• PubChem CID: 11951796

CALCULATED PROPERTIES

• Acid pKa: -0.97106874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4666157
• LogD (pH = 7.4): 1.4666158
• Log P: -0.55698544
• Molar Refractivity: 122.4194 cm^3
• Polarizability: 44.453182 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Aggregation Number of Micelle: ≤25

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Description: zwitterionic
• Mol. Weight: average mol wt <10,000; estimated mol wt 400 Da (anhydrous)

DETAILS

Sigma Aldrich - C0856

Application
C7BzO is a component of Sigma′s Protein Extraction Reagent Type 4 (C0356), important in the superior performance of our ProteoPrep® Kits (PROT-TWO, PROT-TOT, and PROT-MEM) for protein extraction.
Other Notes
Zwitterionic detergent; especially well-suited to protein extraction for proteomics applications.
Legal Information
ProteoPrep is a registered trademark of Sigma-Aldrich Co. LLC