diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)

C64H82F4N2O12S2Si2 — CID 157308032

IUPACdiethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)
SMILESCCC(O)C(F)(F)C(=O)[O-].CCO[Si](C)(CCCN=C=O)OCC.CCO[Si](C)(CCCNC(=O)OC(CC)C(F)(F)C(=O)[O-])OCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C14H27F2NO6Si.C9H19NO3Si.C5H8F2O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-11(14(15,16)12(18)19)23-13(20)17-9-8-10-24(4,21-6-2)22-7-3;1-4-12-14(3,13-5-2)8-6-7-10-9-11;1-2-3(8)5(6,7)4(9)10/h2*1-15H;11H,5-10H2,1-4H3,(H,17,20)(H,18,19);4-8H2,1-3H3;3,8H,2H2,1H3,(H,9,10)/q2*+1;;;/p-2
InChIKeyBCSKANQHACEXMS-UHFFFAOYSA-L
MW1267.66 g/mol
LogP11.98
Rot. Bonds29

About diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)

diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium) (PubChem CID 157308032) has the molecular formula C64H82F4N2O12S2Si2 and a molecular weight of 1267.66 g/mol. Its IUPAC name is diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium).

Molecular Properties

Compound Namediethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)
PubChem CID157308032
Molecular FormulaC64H82F4N2O12S2Si2
Molecular Weight1267.66 g/mol
Exact Mass1266.48
IUPAC Namediethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)
SMILESCCC(O)C(F)(F)C(=O)[O-].CCO[Si](C)(CCCN=C=O)OCC.CCO[Si](C)(CCCNC(=O)OC(CC)C(F)(F)C(=O)[O-])OCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C14H27F2NO6Si.C9H19NO3Si.C5H8F2O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-11(14(15,16)12(18)19)23-13(20)17-9-8-10-24(4,21-6-2)22-7-3;1-4-12-14(3,13-5-2)8-6-7-10-9-11;1-2-3(8)5(6,7)4(9)10/h2*1-15H;11H,5-10H2,1-4H3,(H,17,20)(H,18,19);4-8H2,1-3H3;3,8H,2H2,1H3,(H,9,10)/q2*+1;;;/p-2
InChIKeyBCSKANQHACEXMS-UHFFFAOYSA-L
XLogP11.98
TPSA205.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001267.66
LogP ≤ 511.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4,4-bis(trifluoromethylsulfonyl)butan-2-ol;4,4-bis(trifluoromethylsulfonyl)butan-2-yl N-[3-[methoxy(dimethyl)silyl]propyl]carbamate;diethoxy-(3-isocyanatopropyl)-methylsilane;bis(triphenylsulfanium)
CID 158044968
triethoxy(3-isocyanatopropyl)silane;N-(3-trimethoxysilylpropyl)aniline
CID 159457965
methyl N-[3-[diethoxy(methyl)silyl]propyl]carbamate
CID 22065771
N-[4-[3-isocyanatopropyl(dimethyl)silyl]oxybutyl]acetamide
CID 88535347
ethane;2-(N-ethyl-4-nitrosoanilino)ethyl N-(3-triethoxysilylpropyl)carbamate;3-isocyanatopropyl(trimethyl)silane
CID 157470777
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
2,5-bis[3-[diethoxy(methyl)silyl]propylcarbamoyl]terephthalic acid
CID 166567624
ethyl N-[4-[diethoxy(methyl)silyl]butyl]carbamate
CID 22065744
chromium(3+);2-[3-[diethoxy(methyl)silyl]propyliminomethyl]phenol;2-(3-triethoxysilylpropyliminomethyl)phenol;triacetate
CID 158818578
2,2,3,3-tetrafluorobutanedioate;bis(triphenylsulfanium)
CID 87756710
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
N-[8-[diethoxy(methyl)silyl]octyl]-2-methylprop-2-enamide
CID 169083674

Frequently Asked Questions

What is the IUPAC name of diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)?
The IUPAC name of diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium) (CID 157308032) is diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium).
What is the SMILES notation for diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)?
The canonical SMILES for diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium) is CCC(O)C(F)(F)C(=O)[O-].CCO[Si](C)(CCCN=C=O)OCC.CCO[Si](C)(CCCNC(=O)OC(CC)C(F)(F)C(=O)[O-])OCC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)?
The InChIKey is BCSKANQHACEXMS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H15S.C14H27F2NO6Si.C9H19NO3Si.C5H8F2O3/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5-11(14(15,16)12(18)19)23-13(20)17-9-8-10-24(4,21-6-2)22-7-3;1-4-12-14(3,13-5-2)8-6-7-10-9-11;1-2-3(8)5(6,7)4(9)10/h2*1-15H;11H,5-10H2,1-4H3,(H,17,20)(H,18,19);4-8H2,1-3H3;3,8H,2H2,1H3,(H,9,10)/q2*+1;;;/p-2.
What are the key properties of diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium)?
diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium) has a molecular weight of 1267.66 g/mol, XLogP of 11.98, 29 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(3-isocyanatopropyl)-methylsilane;3-[3-[diethoxy(methyl)silyl]propylcarbamoyloxy]-2,2-difluoropentanoate;2,2-difluoro-3-hydroxypentanoate;bis(triphenylsulfanium) is sourced from PubChem (CID 157308032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).