tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane

C25H35NO3SSi — CID 102159661

IUPACtert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
SMILESCc1ccc(S(=O)(=O)n2c(CCCCO[Si](C)(C)C(C)(C)C)cc3ccccc32)cc1
InChIInChI=1S/C25H35NO3SSi/c1-20-14-16-23(17-15-20)30(27,28)26-22(19-21-11-7-8-13-24(21)26)12-9-10-18-29-31(5,6)25(2,3)4/h7-8,11,13-17,19H,9-10,12,18H2,1-6H3
InChIKeyVIAUVIFNIVHEPL-UHFFFAOYSA-N
MW457.71 g/mol
LogP6.53
Rot. Bonds8

About tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane

tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane (PubChem CID 102159661) has the molecular formula C25H35NO3SSi and a molecular weight of 457.71 g/mol. Its IUPAC name is tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
PubChem CID102159661
Molecular FormulaC25H35NO3SSi
Molecular Weight457.71 g/mol
Exact Mass457.21
IUPAC Nametert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane
SMILESCc1ccc(S(=O)(=O)n2c(CCCCO[Si](C)(C)C(C)(C)C)cc3ccccc32)cc1
InChIInChI=1S/C25H35NO3SSi/c1-20-14-16-23(17-15-20)30(27,28)26-22(19-21-11-7-8-13-24(21)26)12-9-10-18-29-31(5,6)25(2,3)4/h7-8,11,13-17,19H,9-10,12,18H2,1-6H3
InChIKeyVIAUVIFNIVHEPL-UHFFFAOYSA-N
XLogP6.53
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 56.53
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

2-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 19047864
tert-butyl-dimethyl-[2-[1-(4-methylphenyl)sulfonylindol-3-yl]ethoxy]silane
CID 11453175
2-benzyl-1-(4-methylphenyl)sulfonylindole
CID 139092275
tert-butyl-[[5-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methoxy]-dimethylsilane
CID 53261300
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
2-hexyl-1-(4-methylphenyl)sulfonylquinolin-4-one
CID 132575549
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610
1-(4-methylphenyl)sulfonyl-2-phenylmethoxyindole
CID 146169896
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
N-benzyl-N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylbenzenesulfonamide
CID 53306514
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
1-(benzenesulfonyl)-2-(chloromethyl)indole
CID 18925433

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane (CID 102159661) is tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane is Cc1ccc(S(=O)(=O)n2c(CCCCO[Si](C)(C)C(C)(C)C)cc3ccccc32)cc1.
What is the InChIKey of tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane?
The InChIKey is VIAUVIFNIVHEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3SSi/c1-20-14-16-23(17-15-20)30(27,28)26-22(19-21-11-7-8-13-24(21)26)12-9-10-18-29-31(5,6)25(2,3)4/h7-8,11,13-17,19H,9-10,12,18H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane?
tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane has a molecular weight of 457.71 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[4-[1-(4-methylphenyl)sulfonylindol-2-yl]butoxy]silane is sourced from PubChem (CID 102159661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).