[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate

C25H38O5SSi — CID 90411478

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COCc2ccccc2)C(C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H38O5SSi/c1-20-13-15-24(16-14-20)31(26,27)29-19-23(18-28-17-22-11-9-8-10-12-22)21(2)30-32(6,7)25(3,4)5/h8-16,21,23H,17-19H2,1-7H3
InChIKeyOVLMFHXZAOCEIK-UHFFFAOYSA-N
MW478.73 g/mol
LogP5.94
Rot. Bonds11

About [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate

[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate (PubChem CID 90411478) has the molecular formula C25H38O5SSi and a molecular weight of 478.73 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
PubChem CID90411478
Molecular FormulaC25H38O5SSi
Molecular Weight478.73 g/mol
Exact Mass478.22
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COCc2ccccc2)C(C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C25H38O5SSi/c1-20-13-15-24(16-14-20)31(26,27)29-19-23(18-28-17-22-11-9-8-10-12-22)21(2)30-32(6,7)25(3,4)5/h8-16,21,23H,17-19H2,1-7H3
InChIKeyOVLMFHXZAOCEIK-UHFFFAOYSA-N
XLogP5.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.73
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 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

2-[tert-butyl(dimethyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 76824489
[(2R,3S,4S)-4-methyl-3-phenylmethoxy-2-(phenylmethoxymethyl)hept-6-enyl] 4-methylbenzenesulfonate
CID 10874868
[(2S,4S)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-methylhexyl] 4-methylbenzenesulfonate
CID 11374137
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)propyl] 4-methylbenzenesulfonate
CID 72712609
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(phenylmethoxycarbonylamino)pentyl] 4-methylbenzenesulfonate
CID 170520388
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
[(2S,3S,5S,6R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,6-dimethyl-7-phenylmethoxyheptyl] 4-methylbenzenesulfonate
CID 101483005
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[(E,2R,6R)-2,6-dimethyl-8-phenylmethoxyoct-4-enyl] 4-methylbenzenesulfonate
CID 71733858
tert-butyl-dimethyl-[(1R)-1-[(2R)-oxiran-2-yl]-2-phenylmethoxyethoxy]silane
CID 11162635
2-[(2S)-2-phenylmethoxypropoxy]ethyl 4-methylbenzenesulfonate
CID 165127866

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate (CID 90411478) is [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COCc2ccccc2)C(C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate?
The InChIKey is OVLMFHXZAOCEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5SSi/c1-20-13-15-24(16-14-20)31(26,27)29-19-23(18-28-17-22-11-9-8-10-12-22)21(2)30-32(6,7)25(3,4)5/h8-16,21,23H,17-19H2,1-7H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate?
[3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate has a molecular weight of 478.73 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-2-(phenylmethoxymethyl)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 90411478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).