[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate

C28H43NO5SSi — CID 15946583

IUPAC[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate
SMILESCC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C28H43NO5SSi/c1-27(2,3)36(25-12-8-6-9-13-25,26-14-10-7-11-15-26)34-20-16-28(4,5)24-33-35(30,31)23-19-29-17-21-32-22-18-29/h6-15H,16-24H2,1-5H3
InChIKeyFRBQPOCBHGZCSR-UHFFFAOYSA-N
MW533.81 g/mol
LogP3.66
Rot. Bonds12

About [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate

[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate (PubChem CID 15946583) has the molecular formula C28H43NO5SSi and a molecular weight of 533.81 g/mol. Its IUPAC name is [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate.

Molecular Properties

Compound Name[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate
PubChem CID15946583
Molecular FormulaC28H43NO5SSi
Molecular Weight533.81 g/mol
Exact Mass533.26
IUPAC Name[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate
SMILESCC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCN1CCOCC1
InChIInChI=1S/C28H43NO5SSi/c1-27(2,3)36(25-12-8-6-9-13-25,26-14-10-7-11-15-26)34-20-16-28(4,5)24-33-35(30,31)23-19-29-17-21-32-22-18-29/h6-15H,16-24H2,1-5H3
InChIKeyFRBQPOCBHGZCSR-UHFFFAOYSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[2-[1-(2-morpholin-4-ylethyl)cyclohexyl]ethoxy]-diphenylsilane
CID 57427861
[tert-butyl-[2-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxy]ethyl]amino] propanoate
CID 175063070
2-[4-(3-bromopropyl)piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 53423592
4-[tert-butyl(diphenyl)silyl]oxy-N,2,2-trimethylbutan-1-amine
CID 66997840
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
tert-butyl 2-[(3S,5S)-3-amino-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-2-oxopyrrolidin-1-yl]acetate;tert-butyl 2-[(3S,5S)-5-[2-[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutoxy]sulfonylethoxymethyl]-3-(dibenzylamino)-2-oxopyrrolidin-1-yl]acetate
CID 165070177
4-[3-(benzenesulfonyl)propyl]morpholine;hydrochloride
CID 3029441
methyl 2-morpholin-4-ylethanesulfonate
CID 15145735
tert-butyl-(2-iodoethoxy)-diphenylsilane
CID 11269862
3-[(2-morpholin-4-ylethylsulfonyloxymethylamino)methyl]benzoic acid
CID 174860826
2-[4-[2-(4-bromo-2-chlorophenoxy)ethyl]piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 91800460
tert-butyl-[2-[2-[tert-butyl(diphenyl)silyl]oxyethyldisulfanyl]ethoxy]-diphenylsilane
CID 54264356

Frequently Asked Questions

What is the IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate?
The IUPAC name of [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate (CID 15946583) is [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate.
What is the SMILES notation for [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate?
The canonical SMILES for [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate is CC(C)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)COS(=O)(=O)CCN1CCOCC1.
What is the InChIKey of [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate?
The InChIKey is FRBQPOCBHGZCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43NO5SSi/c1-27(2,3)36(25-12-8-6-9-13-25,26-14-10-7-11-15-26)34-20-16-28(4,5)24-33-35(30,31)23-19-29-17-21-32-22-18-29/h6-15H,16-24H2,1-5H3.
What are the key properties of [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate?
[4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate has a molecular weight of 533.81 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylbutyl] 2-morpholin-4-ylethanesulfonate is sourced from PubChem (CID 15946583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).