2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate

C21H41F2O9SSi5- — CID 153308365

IUPAC2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate
SMILESC[SiH](O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(CCc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1)O[Si](C)(C)C
InChIInChI=1S/C21H42F2O9SSi5/c1-34(29-37(8,9)31-35(2,3)4)30-38(10,32-36(5,6)7)16-15-18-11-13-19(14-12-18)20(24)28-17-21(22,23)33(25,26)27/h11-14,34H,15-17H2,1-10H3,(H,25,26,27)/p-1
InChIKeyBLBGKSQREOYJOK-UHFFFAOYSA-M
MW648.04 g/mol
LogP4.88
Rot. Bonds15

About 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate

2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 153308365) has the molecular formula C21H41F2O9SSi5- and a molecular weight of 648.04 g/mol. Its IUPAC name is 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate
PubChem CID153308365
Molecular FormulaC21H41F2O9SSi5-
Molecular Weight648.04 g/mol
Exact Mass647.13
IUPAC Name2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate
SMILESC[SiH](O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(CCc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1)O[Si](C)(C)C
InChIInChI=1S/C21H42F2O9SSi5/c1-34(29-37(8,9)31-35(2,3)4)30-38(10,32-36(5,6)7)16-15-18-11-13-19(14-12-18)20(24)28-17-21(22,23)33(25,26)27/h11-14,34H,15-17H2,1-10H3,(H,25,26,27)/p-1
InChIKeyBLBGKSQREOYJOK-UHFFFAOYSA-M
XLogP4.88
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.04
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate with MolForge

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Related Compounds

4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]-N-(trifluoromethylsulfonyl)benzamide
CID 159902671
1,1-difluoro-2-(1H-pyrrole-3-carbonyloxy)ethanesulfonate
CID 155610354
1,1-difluoro-2-(4-prop-2-enoyloxybenzoyl)oxyethanesulfonate
CID 59283781
[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-[3-(2-methoxyethoxy)propyl]-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 153300671
2-[4-[bis(2-butanoyloxyethyl)amino]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 155610362
1,1-difluoro-2-[3-iodo-4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoyl]oxyethanesulfonate
CID 170527081
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
disodium;N,N-diethylethanamine;1,1-difluoro-2-hydroxyethanesulfonate;1,1-difluoro-2-(4-phenylbenzoyl)oxyethanesulfonate;4-phenylbenzoyl chloride
CID 159485437
3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]propyl 4-aminobenzoate
CID 70022386
1,1-difluoro-2-(3-iodo-4-methylbenzoyl)oxyethanesulfonic acid
CID 176808014
2-(2-ethenylbenzoyl)oxy-1,1-difluoroethanesulfonate
CID 59283783
1-[4-(3-trimethylsilyloxybut-3-enyl)phenyl]ethanone
CID 24746358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate (CID 153308365) is 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate is C[SiH](O[Si](C)(C)O[Si](C)(C)C)O[Si](C)(CCc1ccc(C(=O)OCC(F)(F)S(=O)(=O)[O-])cc1)O[Si](C)(C)C.
What is the InChIKey of 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is BLBGKSQREOYJOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42F2O9SSi5/c1-34(29-37(8,9)31-35(2,3)4)30-38(10,32-36(5,6)7)16-15-18-11-13-19(14-12-18)20(24)28-17-21(22,23)33(25,26)27/h11-14,34H,15-17H2,1-10H3,(H,25,26,27)/p-1.
What are the key properties of 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate?
2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 648.04 g/mol, XLogP of 4.88, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[[dimethyl(trimethylsilyloxy)silyl]oxy-methylsilyl]oxy-methyl-trimethylsilyloxysilyl]ethyl]benzoyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 153308365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).