[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate

C30H40O4SSi — CID 59759753

IUPAC[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C30H40O4SSi/c1-24(2)29(34-35(31,32)26-21-19-25(3)20-22-26)18-13-23-33-36(30(4,5)6,27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-17,19-22,24,29H,13,18,23H2,1-6H3
InChIKeyDNCRXWUOWHOFCH-UHFFFAOYSA-N
MW524.80 g/mol
LogP6.08
Rot. Bonds11

About [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate

[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate (PubChem CID 59759753) has the molecular formula C30H40O4SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
PubChem CID59759753
Molecular FormulaC30H40O4SSi
Molecular Weight524.80 g/mol
Exact Mass524.24
IUPAC Name[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C)cc1
InChIInChI=1S/C30H40O4SSi/c1-24(2)29(34-35(31,32)26-21-19-25(3)20-22-26)18-13-23-33-36(30(4,5)6,27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-17,19-22,24,29H,13,18,23H2,1-6H3
InChIKeyDNCRXWUOWHOFCH-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 56.08
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'}

Analyze [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl] 4-methylbenzenesulfonate
CID 14446829
[(4R)-5-(benzenesulfonyl)-4-methylpentoxy]-tert-butyl-diphenylsilane
CID 25117682
5-[tert-butyl(diphenyl)silyl]oxy-2-methylpentanal
CID 72966538
[(2R,3S,6R)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11039165
tert-butyl-[(4S)-7-(4-methylphenyl)sulfonyl-4-[(1S)-1-[(2R)-oxiran-2-yl]propoxy]heptoxy]-diphenylsilane
CID 10746273
[(2R,3R)-3-[1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]oxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10864313
N-[(E,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylpent-1-en-3-yl]-4-methylbenzenesulfonamide
CID 101455227
tert-butyl-[4-(4-fluorophenyl)sulfonyl-5-phenylpentoxy]-diphenylsilane
CID 10578797
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
tert-butyl-[(4S)-4,6-dimethylhept-6-enoxy]-diphenylsilane
CID 160977016

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate (CID 59759753) is [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)C)cc1.
What is the InChIKey of [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is DNCRXWUOWHOFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O4SSi/c1-24(2)29(34-35(31,32)26-21-19-25(3)20-22-26)18-13-23-33-36(30(4,5)6,27-14-9-7-10-15-27)28-16-11-8-12-17-28/h7-12,14-17,19-22,24,29H,13,18,23H2,1-6H3.
What are the key properties of [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate?
[6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 524.80 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[tert-butyl(diphenyl)silyl]oxy-2-methylhexan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59759753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).