[(11-sulfanylundecyl)oxy]phosphonic acid

• ChemBase ID: 140358
• Molecular Formular: C11H25O4PS
• Molecular Mass: 284.352561
• Monoisotopic Mass: 284.12111691
• SMILES: C(CCCCCOP(=O)(O)O)CCCCCS
• Canonical SMILES: SCCCCCCCCCCCOP(=O)(O)O
• InChI: InChI=1S/C11H25O4PS/c12-16(13,14)15-10-8-6-4-2-1-3-5-7-9-11-17/h17H,1-11H2,(H2,12,13,14)
• InChIKey: XPYXJSSCWCSOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(11-sulfanylundecyl)oxy]phosphonic acid
• IUPAC Traditional name: (11-sulfanylundecyl)oxyphosphonic acid
• Synonyms: 11-Mercapto-1-undecyl dihydrogen phosphate; MDPA; 11-Mercaptoundecylphosphoric acid; 11-巯基十一烷基磷酸

Database IDs

• CAS Number: 188678-49-1
• MDL Number: MFCD09836216
• PubChem SID: 162234602
• PubChem CID: 53345089

CALCULATED PROPERTIES

• Acid pKa: 1.8086363
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2327826
• LogD (pH = 7.4): 0.56629527
• Log P: 3.6084273
• Molar Refractivity: 73.1721 cm^3
• Polarizability: 28.956621 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-52 °C
• Flash Point: >110 °C; >230 °F

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-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H25O4PS

DETAILS

Sigma Aldrich - 674311

Application
High purity phosphate derivitized thiol for SAMs
Packaging
50 mg in glass bottle