3-(di-tert-butylphosphanyl)propane-1-sulfonic acid

• ChemBase ID: 142557
• Molecular Formular: C11H25O3PS
• Molecular Mass: 268.353161
• Monoisotopic Mass: 268.12620229
• SMILES: CC(C)(C)P(CCCS(=O)(=O)O)C(C)(C)C
• Canonical SMILES: OS(=O)(=O)CCCP(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C11H25O3PS/c1-10(2,3)15(11(4,5)6)8-7-9-16(12,13)14/h7-9H2,1-6H3,(H,12,13,14)
• InChIKey: JPNPRWMRUCIEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(di-tert-butylphosphanyl)propane-1-sulfonic acid
• IUPAC Traditional name: 3-(di-tert-butylphosphanyl)propane-1-sulfonic acid
• Synonyms: DTBPPS; 3-(Di-tert-butylphosphonium)propane sulfonate; 3-二叔丁基磷丙烷磺酸盐

Database IDs

• MDL Number: MFCD12546062
• PubChem SID: 162236784
• PubChem CID: 24949188

CALCULATED PROPERTIES

• Acid pKa: -0.08152561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7576593
• LogD (pH = 7.4): -1.753262
• Log P: -1.7571185
• Molar Refractivity: 74.1647 cm^3
• Polarizability: 28.346619 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H25O3PS

DETAILS

Sigma Aldrich - 707694

Application
Air stable, water soluble phosphine ligand used in palladium catalyzed cross-coupling reactions1
Packaging
1 g in glass bottle
250 mg in glass bottle