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

• ChemBase ID: 142368
• Molecular Formular: C37H74O15SSi8
• Molecular Mass: 1015.72346
• Monoisotopic Mass: 1014.29025492
• 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)CCCOS(=O)(=O)c1ccccc1
• Canonical SMILES: CC(C[Si]12O[Si]3(CCCOS(=O)(=O)c4ccccc4)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)C
• InChI: InChI=1S/C37H74O15SSi8/c1-30(2)23-55-41-54(22-18-21-40-53(38,39)37-19-16-15-17-20-37)42-56(24-31(3)4)46-58(44-55,26-33(7)8)50-61(29-36(13)14)51-59(45-55,27-34(9)10)47-57(43-54,25-32(5)6)49-60(48-56,52-61)28-35(11)12/h15-17,19-20,30-36H,18,21-29H2,1-14H3
• InChIKey: ZEPRIVGTEZSIAC-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]propyl benzenesulfonate
• 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]propyl benzenesulfonate
• Synonyms: PSS-(3-Tosyloxypropyl)-heptaisobutyl substituted; PSS-(3-甲苯磺酰基氧丙基)-七异丁基取代

Database IDs

• CAS Number: 871126-43-1
• MDL Number: MFCD07785588
• PubChem SID: 162236598; 24883937
• PubChem CID: 16217928

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): 13.4127
• LogD (pH = 7.4): 13.4127
• Log P: 13.4127
• Molar Refractivity: 200.0638 cm^3
• Polarizability: 100.68937 Å^3
• Polar Surface Area: 154.13 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

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): C38H76O15SSi8

DETAILS

Sigma Aldrich - 653225

Packaging
1 g in glass bottle