tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane

C16H24O3SSi — CID 11727090

IUPACtert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane
SMILESCc1ccc(S(=O)(=O)C#CCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H24O3SSi/c1-14-8-10-15(11-9-14)20(17,18)13-7-12-19-21(5,6)16(2,3)4/h8-11H,12H2,1-6H3
InChIKeyUKPAKTIDYCQCRQ-UHFFFAOYSA-N
MW324.52 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane

tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane (PubChem CID 11727090) has the molecular formula C16H24O3SSi and a molecular weight of 324.52 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane
PubChem CID11727090
Molecular FormulaC16H24O3SSi
Molecular Weight324.52 g/mol
Exact Mass324.12
IUPAC Nametert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane
SMILESCc1ccc(S(=O)(=O)C#CCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C16H24O3SSi/c1-14-8-10-15(11-9-14)20(17,18)13-7-12-19-21(5,6)16(2,3)4/h8-11H,12H2,1-6H3
InChIKeyUKPAKTIDYCQCRQ-UHFFFAOYSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Silanol, trimethyl-, 4-methylbenzenesulfonate
CID 615236
p-Tolyl [2-(trimethylsilyl)ethynyl] sulfone
CID 5075769
1-Methyl-4-(1-propynyl-sulphonyl)benzene
CID 139665
2-(4-CHLOROSULFONYLPHENYL)ETHYLTRIMETHOXYSILANE, 50% in methylene chloride
CID 2733807
2-Butynyl p-toluenesulfonate
CID 7018873
[(E)-3-trimethylsilylpent-3-enyl] 4-methylbenzenesulfonate
CID 357836
tert-Butyldimethylsilyl 4-methylbenzenesulfonate
CID 21784211
trimethyl-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]silane
CID 11076455
Benzene, 1-(1-heptynylsulfonyl)-4-methyl-
CID 11184278
1-Methyl-4-oct-1-ynylsulfonylbenzene
CID 11482461
[(E)-5-(benzenesulfonyl)pent-4-enoxy]-tert-butyl-dimethylsilane
CID 162405619
1-(3,7-Dimethylocta-1,6-dien-3-ylsulfonyl)-4-methylbenzene
CID 10661344

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane (CID 11727090) is tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane is Cc1ccc(S(=O)(=O)C#CCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane?
The InChIKey is UKPAKTIDYCQCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3SSi/c1-14-8-10-15(11-9-14)20(17,18)13-7-12-19-21(5,6)16(2,3)4/h8-11H,12H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane?
tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane has a molecular weight of 324.52 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-(4-methylphenyl)sulfonylprop-2-ynoxy]silane is sourced from PubChem (CID 11727090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).