[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate

C30H38O4SSi — CID 138981660

IUPAC[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
SMILESC/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H38O4SSi/c1-25(13-12-23-33-35(31,32)27-20-18-26(2)19-21-27)22-24-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-22H,12-13,23-24H2,1-5H3/b25-22-
InChIKeySYSUXIUHMGJLLQ-LVWGJNHUSA-N
MW522.78 g/mol
LogP6.00
Rot. Bonds11

About [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate

[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate (PubChem CID 138981660) has the molecular formula C30H38O4SSi and a molecular weight of 522.78 g/mol. Its IUPAC name is [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
PubChem CID138981660
Molecular FormulaC30H38O4SSi
Molecular Weight522.78 g/mol
Exact Mass522.23
IUPAC Name[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate
SMILESC/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H38O4SSi/c1-25(13-12-23-33-35(31,32)27-20-18-26(2)19-21-27)22-24-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-22H,12-13,23-24H2,1-5H3/b25-22-
InChIKeySYSUXIUHMGJLLQ-LVWGJNHUSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 56.00
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate (CID 138981660) is [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate is C/C(=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is SYSUXIUHMGJLLQ-LVWGJNHUSA-N. The full InChI is InChI=1S/C30H38O4SSi/c1-25(13-12-23-33-35(31,32)27-20-18-26(2)19-21-27)22-24-34-36(30(3,4)5,28-14-8-6-9-15-28)29-16-10-7-11-17-29/h6-11,14-22H,12-13,23-24H2,1-5H3/b25-22-.
What are the key properties of [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate?
[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 522.78 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138981660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).