6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid

C24H36O4SSi — CID 150514614

IUPAC6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid
SMILESCC(CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C24H36O4SSi/c1-20(29(25,26)27)19-24(5,6)17-18-28-30(23(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,17-19H2,1-6H3,(H,25,26,27)
InChIKeyIAOIEIXNIKFFIW-UHFFFAOYSA-N
MW448.70 g/mol
LogP4.65
Rot. Bonds9

About 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid

6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid (PubChem CID 150514614) has the molecular formula C24H36O4SSi and a molecular weight of 448.70 g/mol. Its IUPAC name is 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid.

Molecular Properties

Compound Name6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid
PubChem CID150514614
Molecular FormulaC24H36O4SSi
Molecular Weight448.70 g/mol
Exact Mass448.21
IUPAC Name6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid
SMILESCC(CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C24H36O4SSi/c1-20(29(25,26)27)19-24(5,6)17-18-28-30(23(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,17-19H2,1-6H3,(H,25,26,27)
InChIKeyIAOIEIXNIKFFIW-UHFFFAOYSA-N
XLogP4.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 54.65
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-[tert-butyl(diphenyl)silyl]oxy-N,2,2-trimethylbutan-1-amine
CID 66997840
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
tert-butyl-(3,3-dimethoxypropoxy)-diphenylsilane
CID 11142897
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
[(1R)-1-phenylethyl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 11113721
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
2-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]propane-1,3-diol
CID 69285405
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
ethyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-difluorobutanoate
CID 140759715
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate
CID 15946583

Frequently Asked Questions

What is the IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid?
The IUPAC name of 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid (CID 150514614) is 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid.
What is the SMILES notation for 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid?
The canonical SMILES for 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid is CC(CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid?
The InChIKey is IAOIEIXNIKFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4SSi/c1-20(29(25,26)27)19-24(5,6)17-18-28-30(23(2,3)4,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20H,17-19H2,1-6H3,(H,25,26,27).
What are the key properties of 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid?
6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid has a molecular weight of 448.70 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexane-2-sulfonic acid is sourced from PubChem (CID 150514614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).