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871126-43-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:142368 http://www.chembase.cn/molecule-142368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]octasiloxan-1-yl]propyl benzenesulfonate
IUPAC Traditional name
3-[heptakis(2-methylpropyl)pentacyclo[9.5.1.13,9.15,15.17,13]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
CAS Number
871126-43-1
MDL Number
MFCD07785588
PubChem SID
24883937
162236598
PubChem CID
16217928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
653225 external link Add to cart Please log in.
Data Source Data ID
PubChem 16217928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 14  H Donor
LogD (pH = 5.5) 13.4127  LogD (pH = 7.4) 13.4127 
Log P 13.4127  Molar Refractivity 200.0638 cm3
Polarizability 100.68937 Å3 Polar Surface Area 154.13 Å2
Rotatable Bonds 20  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Empirical Formula (Hill Notation)
C38H76O15SSi8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 653225 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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