[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate

C27H34O4SSi — CID 14446829

IUPAC[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C27H34O4SSi/c1-22-16-18-24(19-17-22)32(28,29)30-20-23(2)21-31-33(27(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,23H,20-21H2,1-5H3/t23-/m0/s1
InChIKeyCLVZBYZRXQTMOD-QHCPKHFHSA-N
MW482.72 g/mol
LogP4.91
Rot. Bonds9

About [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate

[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate (PubChem CID 14446829) has the molecular formula C27H34O4SSi and a molecular weight of 482.72 g/mol. Its IUPAC name is [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
PubChem CID14446829
Molecular FormulaC27H34O4SSi
Molecular Weight482.72 g/mol
Exact Mass482.19
IUPAC Name[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C27H34O4SSi/c1-22-16-18-24(19-17-22)32(28,29)30-20-23(2)21-31-33(27(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,23H,20-21H2,1-5H3/t23-/m0/s1
InChIKeyCLVZBYZRXQTMOD-QHCPKHFHSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
CID 59759753
tert-butyl-(3-iodo-2-methylpropoxy)-diphenylsilane
CID 14262200
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[2-[9-[tert-butyl(diphenyl)silyl]oxy-4-hydroxy-4,8-dimethyl-3-phenylmethoxynonyl]-1,3-dioxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 154414473
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
[(E)-6-[tert-butyl(diphenyl)silyl]oxy-1,1-dideuterio-4-methylhex-4-enyl] 4-methylbenzenesulfonate
CID 122395859
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate (CID 14446829) is [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
The InChIKey is CLVZBYZRXQTMOD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34O4SSi/c1-22-16-18-24(19-17-22)32(28,29)30-20-23(2)21-31-33(27(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,23H,20-21H2,1-5H3/t23-/m0/s1.
What are the key properties of [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate?
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate has a molecular weight of 482.72 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14446829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).