3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate

C26H32O4SSi — CID 14616924

IUPAC3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H32O4SSi/c1-22-16-18-23(19-17-22)31(27,28)29-20-11-21-30-32(26(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,11,20-21H2,1-4H3
InChIKeyNJBNQFZXAGKOEN-UHFFFAOYSA-N
MW468.69 g/mol
LogP4.67
Rot. Bonds9

About 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate

3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate (PubChem CID 14616924) has the molecular formula C26H32O4SSi and a molecular weight of 468.69 g/mol. Its IUPAC name is 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
PubChem CID14616924
Molecular FormulaC26H32O4SSi
Molecular Weight468.69 g/mol
Exact Mass468.18
IUPAC Name3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C26H32O4SSi/c1-22-16-18-23(19-17-22)31(27,28)29-20-11-21-30-32(26(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,11,20-21H2,1-4H3
InChIKeyNJBNQFZXAGKOEN-UHFFFAOYSA-N
XLogP4.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.67
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 122395859
3-trityloxypropyl 4-methylbenzenesulfonate
CID 24824425
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-4-phenylpentyl] 4-methylbenzenesulfonate
CID 10599605
6-[dimethyl(phenyl)silyl]hex-5-enyl 4-methylbenzenesulfonate
CID 135050406
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate (CID 14616924) is 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate?
The InChIKey is NJBNQFZXAGKOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O4SSi/c1-22-16-18-23(19-17-22)31(27,28)29-20-11-21-30-32(26(2,3)4,24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-19H,11,20-21H2,1-4H3.
What are the key properties of 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate?
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate has a molecular weight of 468.69 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14616924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).