[11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate

C36H70O6SSi2 — CID 142497068

IUPAC[11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC(O)(CCCCCCO[Si](C)(C)C(C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C36H70O6SSi2/c1-32-22-24-33(25-23-32)43(38,39)40-29-21-18-28-36(37,26-16-12-14-19-30-41-44(8,9)34(2,3)4)27-17-13-15-20-31-42-45(10,11)35(5,6)7/h22-25,37H,12-21,26-31H2,1-11H3
InChIKeyOFLPCJNJUZORDK-UHFFFAOYSA-N
MW687.19 g/mol
LogP10.55
Rot. Bonds23

About [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate

[11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate (PubChem CID 142497068) has the molecular formula C36H70O6SSi2 and a molecular weight of 687.19 g/mol. Its IUPAC name is [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate
PubChem CID142497068
Molecular FormulaC36H70O6SSi2
Molecular Weight687.19 g/mol
Exact Mass686.44
IUPAC Name[11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCC(O)(CCCCCCO[Si](C)(C)C(C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C36H70O6SSi2/c1-32-22-24-33(25-23-32)43(38,39)40-29-21-18-28-36(37,26-16-12-14-19-30-41-44(8,9)34(2,3)4)27-17-13-15-20-31-42-45(10,11)35(5,6)7/h22-25,37H,12-21,26-31H2,1-11H3
InChIKeyOFLPCJNJUZORDK-UHFFFAOYSA-N
XLogP10.55
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.19
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate?
The IUPAC name of [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate (CID 142497068) is [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCC(O)(CCCCCCO[Si](C)(C)C(C)(C)C)CCCCCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate?
The InChIKey is OFLPCJNJUZORDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O6SSi2/c1-32-22-24-33(25-23-32)43(38,39)40-29-21-18-28-36(37,26-16-12-14-19-30-41-44(8,9)34(2,3)4)27-17-13-15-20-31-42-45(10,11)35(5,6)7/h22-25,37H,12-21,26-31H2,1-11H3.
What are the key properties of [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate?
[11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate has a molecular weight of 687.19 g/mol, XLogP of 10.55, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[tert-butyl(dimethyl)silyl]oxy-5-[6-[tert-butyl(dimethyl)silyl]oxyhexyl]-5-hydroxyundecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 142497068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).