5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate

C28H36O4SSi — CID 10074565

IUPAC5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36O4SSi/c1-24-18-20-25(21-19-24)33(29,30)31-22-12-7-13-23-32-34(28(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-21H,7,12-13,22-23H2,1-4H3
InChIKeyAUSHFLSKRNXJSQ-UHFFFAOYSA-N
MW496.75 g/mol
LogP5.45
Rot. Bonds11

About 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate

5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate (PubChem CID 10074565) has the molecular formula C28H36O4SSi and a molecular weight of 496.75 g/mol. Its IUPAC name is 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
PubChem CID10074565
Molecular FormulaC28H36O4SSi
Molecular Weight496.75 g/mol
Exact Mass496.21
IUPAC Name5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36O4SSi/c1-24-18-20-25(21-19-24)33(29,30)31-22-12-7-13-23-32-34(28(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-21H,7,12-13,22-23H2,1-4H3
InChIKeyAUSHFLSKRNXJSQ-UHFFFAOYSA-N
XLogP5.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.45
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 5-[tert-butyl(diphenyl)silyl]oxypentyl 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

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate?
The IUPAC name of 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate (CID 10074565) is 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate.
What is the SMILES notation for 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate?
The canonical SMILES for 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate?
The InChIKey is AUSHFLSKRNXJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4SSi/c1-24-18-20-25(21-19-24)33(29,30)31-22-12-7-13-23-32-34(28(2,3)4,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-21H,7,12-13,22-23H2,1-4H3.
What are the key properties of 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate?
5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate has a molecular weight of 496.75 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(diphenyl)silyl]oxypentyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10074565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).