2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C51H72O10S2 — CID 87771105

IUPAC2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H72O10S2/c1-46-26-28-50(29-27-46)63(52,53)61-44-43-60-42-41-59-40-39-58-38-37-57-36-35-56-34-33-55-32-31-54-30-18-7-5-3-2-4-6-8-19-45-62-51(47-20-12-9-13-21-47,48-22-14-10-15-23-48)49-24-16-11-17-25-49/h9-17,20-29H,2-8,18-19,30-45H2,1H3
InChIKeyZOTWUJFEJBDGOV-UHFFFAOYSA-N
MW909.26 g/mol
LogP10.05
Rot. Bonds39

About 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 87771105) has the molecular formula C51H72O10S2 and a molecular weight of 909.26 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID87771105
Molecular FormulaC51H72O10S2
Molecular Weight909.26 g/mol
Exact Mass908.46
IUPAC Name2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C51H72O10S2/c1-46-26-28-50(29-27-46)63(52,53)61-44-43-60-42-41-59-40-39-58-38-37-57-36-35-56-34-33-55-32-31-54-30-18-7-5-3-2-4-6-8-19-45-62-51(47-20-12-9-13-21-47,48-22-14-10-15-23-48)49-24-16-11-17-25-49/h9-17,20-29H,2-8,18-19,30-45H2,1H3
InChIKeyZOTWUJFEJBDGOV-UHFFFAOYSA-N
XLogP10.05
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.26
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 87771105) is 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is ZOTWUJFEJBDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72O10S2/c1-46-26-28-50(29-27-46)63(52,53)61-44-43-60-42-41-59-40-39-58-38-37-57-36-35-56-34-33-55-32-31-54-30-18-7-5-3-2-4-6-8-19-45-62-51(47-20-12-9-13-21-47,48-22-14-10-15-23-48)49-24-16-11-17-25-49/h9-17,20-29H,2-8,18-19,30-45H2,1H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 909.26 g/mol, XLogP of 10.05, 39 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-(11-tritylsulfanylundecoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87771105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).