tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane

C22H36O4SSi — CID 11418855

IUPACtert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane
SMILESCc1ccc(S(=O)(=O)C(CCCO[Si](C)(C)C(C)(C)C)C2=CCCCO2)cc1
InChIInChI=1S/C22H36O4SSi/c1-18-12-14-19(15-13-18)27(23,24)21(20-10-7-8-16-25-20)11-9-17-26-28(5,6)22(2,3)4/h10,12-15,21H,7-9,11,16-17H2,1-6H3
InChIKeyCNHSHBHRSYCXNT-UHFFFAOYSA-N
MW424.68 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane

tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane (PubChem CID 11418855) has the molecular formula C22H36O4SSi and a molecular weight of 424.68 g/mol. Its IUPAC name is tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane
PubChem CID11418855
Molecular FormulaC22H36O4SSi
Molecular Weight424.68 g/mol
Exact Mass424.21
IUPAC Nametert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane
SMILESCc1ccc(S(=O)(=O)C(CCCO[Si](C)(C)C(C)(C)C)C2=CCCCO2)cc1
InChIInChI=1S/C22H36O4SSi/c1-18-12-14-19(15-13-18)27(23,24)21(20-10-7-8-16-25-20)11-9-17-26-28(5,6)22(2,3)4/h10,12-15,21H,7-9,11,16-17H2,1-6H3
InChIKeyCNHSHBHRSYCXNT-UHFFFAOYSA-N
XLogP5.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[Tert-butyl(dimethyl)silyl]oxypentyl 4-methylbenzenesulfonate
CID 13055688
tert-butyl-dimethyl-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 10380832
5-[(E)-2-(benzenesulfonyl)ethenoxy]hexoxy-tert-butyl-dimethylsilane
CID 10548912
6-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-2H-pyran
CID 11043241
Tert-butyl-dimethyl-[4-(4-methylphenyl)sulfonyl-2,3-dihydrofuran-5-yl]silane
CID 11221450
tert-butyl-dimethyl-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-yl]oxysilane
CID 12061432
tert-butyl-[(2E,4Z)-6-[(4S,6R)-2,2-dimethyl-6-[(4-methylphenyl)sulfinylmethyl]-1,3-dioxan-4-yl]hexa-2,4-dienoxy]-dimethylsilane
CID 101161741
tert-butyl-[(3R)-3-[(3R)-1-iodo-5-methoxypentan-3-yl]oxy-5-(4-methylphenyl)sulfonylpentoxy]-diphenylsilane
CID 134882487
2-ethylsulfanyl-6-methyl-5-(4-methylphenyl)sulfinyl-3,4-dihydro-2H-pyran
CID 134932017
triethoxy-[(Z)-1-(4-methylphenyl)sulfonyl-2-trimethylsilylethenyl]silane
CID 138971609
tert-butyl-[2-[5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2H-furan-2-yl]ethoxy]-dimethylsilane
CID 154711724
5-Tri(propan-2-yl)silyloxypentyl 4-methylbenzenesulfonate
CID 12069734

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane (CID 11418855) is tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane is Cc1ccc(S(=O)(=O)C(CCCO[Si](C)(C)C(C)(C)C)C2=CCCCO2)cc1.
What is the InChIKey of tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane?
The InChIKey is CNHSHBHRSYCXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4SSi/c1-18-12-14-19(15-13-18)27(23,24)21(20-10-7-8-16-25-20)11-9-17-26-28(5,6)22(2,3)4/h10,12-15,21H,7-9,11,16-17H2,1-6H3.
What are the key properties of tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane?
tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane has a molecular weight of 424.68 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-(3,4-dihydro-2H-pyran-6-yl)-4-(4-methylphenyl)sulfonylbutoxy]-dimethylsilane is sourced from PubChem (CID 11418855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).