3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid

C16H28F6O6SSi — CID 153308380

IUPAC3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCO[Si](C)(C)CCCCCCCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H28F6O6SSi/c1-27-30(2,3)11-9-7-5-4-6-8-10-13(23)28-14(15(17,18)19,16(20,21)22)12-29(24,25)26/h4-12H2,1-3H3,(H,24,25,26)
InChIKeyQSZFGYYKLGTURW-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.86
Rot. Bonds13

About 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid

3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 153308380) has the molecular formula C16H28F6O6SSi and a molecular weight of 490.54 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID153308380
Molecular FormulaC16H28F6O6SSi
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCO[Si](C)(C)CCCCCCCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H28F6O6SSi/c1-27-30(2,3)11-9-7-5-4-6-8-10-13(23)28-14(15(17,18)19,16(20,21)22)12-29(24,25)26/h4-12H2,1-3H3,(H,24,25,26)
InChIKeyQSZFGYYKLGTURW-UHFFFAOYSA-N
XLogP4.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-docosanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134380260
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923
12-[methoxy(dimethyl)silyl]-N-(trifluoromethylsulfonyl)dodecanamide
CID 153300305
3,3,3-trifluoro-2-pentadecanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140854748
2-decanoyloxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854784
3,3,3-trifluoro-2-methyl-2-(11-methyldodecanoyloxy)propane-1-sulfonic acid
CID 158236420
3,3,3-trifluoro-2-[3-(N-methylanilino)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384386
3,3,3-trifluoro-2-(4-propanoyloxycyclohexanecarbonyl)oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134419298
5-[methoxy(dimethyl)silyl]-N-(trifluoromethylsulfonyl)pentane-1-sulfonamide
CID 153300698
4-[methoxy(dimethyl)silyl]butylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 153300674
14-[methoxy(dimethyl)silyl]tetradecan-4-one
CID 157055533
3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167077952

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid (CID 153308380) is 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid is CO[Si](C)(C)CCCCCCCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is QSZFGYYKLGTURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F6O6SSi/c1-27-30(2,3)11-9-7-5-4-6-8-10-13(23)28-14(15(17,18)19,16(20,21)22)12-29(24,25)26/h4-12H2,1-3H3,(H,24,25,26).
What are the key properties of 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid?
3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 490.54 g/mol, XLogP of 4.86, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[9-[methoxy(dimethyl)silyl]nonanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 153308380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).