1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid

C9H19F3O4SSi — CID 141440101

IUPAC1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid
SMILESCC(C[Si](C)(OC(F)(F)F)C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H19F3O4SSi/c1-7(17(13,14)15)6-18(5,8(2,3)4)16-9(10,11)12/h7H,6H2,1-5H3,(H,13,14,15)
InChIKeyXTBGTOPZHQSVDO-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.17
Rot. Bonds4

About 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid

1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid (PubChem CID 141440101) has the molecular formula C9H19F3O4SSi and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid
PubChem CID141440101
Molecular FormulaC9H19F3O4SSi
Molecular Weight308.39 g/mol
Exact Mass308.07
IUPAC Name1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid
SMILESCC(C[Si](C)(OC(F)(F)F)C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C9H19F3O4SSi/c1-7(17(13,14)15)6-18(5,8(2,3)4)16-9(10,11)12/h7H,6H2,1-5H3,(H,13,14,15)
InChIKeyXTBGTOPZHQSVDO-UHFFFAOYSA-N
XLogP3.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-silylbutane-2-sulfonic acid
CID 175153997
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339
tetradecane-2,13-disulfonic acid
CID 155491142
1,1-difluoro-2-[4-[methoxy(dimethyl)silyl]-2-methylbutanoyl]oxyethanesulfonic acid
CID 153308388
1-[tert-butyl(dimethyl)silyl]ethyl trifluoromethanesulfonate
CID 175376461
(2R)-butane-2-sulfonic acid
CID 46398806
5-hydroperoxyhexane-2-sulfonic acid
CID 20769707
diethoxy-hydroxy-methylphosphanium;trifluoromethanesulfonic acid
CID 174469995
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
CID 87069248
CID 87069248
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
1-aminoethanol;trifluoromethanesulfonic acid
CID 87298984

Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid?
The IUPAC name of 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid (CID 141440101) is 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid.
What is the SMILES notation for 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid?
The canonical SMILES for 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid is CC(C[Si](C)(OC(F)(F)F)C(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid?
The InChIKey is XTBGTOPZHQSVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3O4SSi/c1-7(17(13,14)15)6-18(5,8(2,3)4)16-9(10,11)12/h7H,6H2,1-5H3,(H,13,14,15).
What are the key properties of 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid?
1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid has a molecular weight of 308.39 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl-methyl-(trifluoromethoxy)silyl]propane-2-sulfonic acid is sourced from PubChem (CID 141440101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).