3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propane-1-thiol

• ChemBase ID: 151757
• Molecular Formular: C31H70O12SSi8
• Molecular Mass: 891.6293
• Monoisotopic Mass: 890.27421094
• SMILES: CC(C)C[Si]12O[Si]3(O[Si]4(O[Si](O1)(O[Si]1(O[Si](O2)(O[Si](O3)(O[Si](O4)(O1)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CCCS
• Canonical SMILES: SCCC[Si]12O[Si]3(CC(C)C)O[Si]4(O[Si](O2)(CC(C)C)O[Si]2(O[Si](O1)(CC(C)C)O[Si](O3)(CC(C)C)O[Si](O4)(O2)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C31H70O12SSi8/c1-25(2)18-46-32-45(17-15-16-44)33-47(19-26(3)4)37-49(35-46,21-28(7)8)41-52(24-31(13)14)42-50(36-46,22-29(9)10)38-48(34-45,20-27(5)6)40-51(39-47,43-52)23-30(11)12/h25-31,44H,15-24H2,1-14H3
• InChIKey: CYGQPMMZQIQYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propane-1-thiol
• IUPAC Traditional name: 3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.1^3,^9.1^5,^1^5.1^7,^1^3]octasiloxan-1-yl]propane-1-thiol
• Synonyms: 1-(3-Mercapto)propyl-3,5,7,9,11,13,15-isobutylpentacyclo[9.5.1.13,9.15,15.17,13]octasiloxane; Mercaptopropylisobutyl-POSS®; POSS®-Mercaptopropyl-isobutyl substituted; PSS-(3-Mercapto)propyl-Heptaisobutyl substituted; 1-(3-巯基)丙基-3,5,7,9,11,13,15-异丁基五环[9.5.1.13,9.15,15.17,13]八硅氧烷; POSS®-巯基丙基-异丁基取代; 巯基丙基异丁基-POSS®; PSS-(3-巯基)丙基-七异丁基取代

Database IDs

• CAS Number: 480438-85-5
• MDL Number: MFCD03427225
• PubChem SID: 162245907
• PubChem CID: 4281351

CALCULATED PROPERTIES

• Acid pKa: 10.201303
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): 12.372692
• LogD (pH = 7.4): 12.37208
• Log P: 12.3727
• Molar Refractivity: 173.1909 cm^3
• Polarizability: 89.26645 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230-235 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C31H70O12SSi8

DETAILS

Sigma Aldrich - 560375

Packaging
1 g in glass bottle
Legal Information
POSS is a registered trademark of Hybrid Plastics, Inc.