2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C49H68O20S4 — CID 15472524

IUPAC2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCC(COCCOCCOS(=O)(=O)c2ccc(C)cc2)(COCCOCCOS(=O)(=O)c2ccc(C)cc2)COCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C49H68O20S4/c1-41-5-13-45(14-6-41)70(50,51)66-33-29-58-21-25-62-37-49(38-63-26-22-59-30-34-67-71(52,53)46-15-7-42(2)8-16-46,39-64-27-23-60-31-35-68-72(54,55)47-17-9-43(3)10-18-47)40-65-28-24-61-32-36-69-73(56,57)48-19-11-44(4)12-20-48/h5-20H,21-40H2,1-4H3
InChIKeyIQIQAISOTCBYBC-UHFFFAOYSA-N
MW1105.33 g/mol
LogP4.96
Rot. Bonds40

About 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 15472524) has the molecular formula C49H68O20S4 and a molecular weight of 1105.33 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID15472524
Molecular FormulaC49H68O20S4
Molecular Weight1105.33 g/mol
Exact Mass1104.32
IUPAC Name2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCC(COCCOCCOS(=O)(=O)c2ccc(C)cc2)(COCCOCCOS(=O)(=O)c2ccc(C)cc2)COCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C49H68O20S4/c1-41-5-13-45(14-6-41)70(50,51)66-33-29-58-21-25-62-37-49(38-63-26-22-59-30-34-67-71(52,53)46-15-7-42(2)8-16-46,39-64-27-23-60-31-35-68-72(54,55)47-17-9-43(3)10-18-47)40-65-28-24-61-32-36-69-73(56,57)48-19-11-44(4)12-20-48/h5-20H,21-40H2,1-4H3
InChIKeyIQIQAISOTCBYBC-UHFFFAOYSA-N
XLogP4.96
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.33
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 15472524) is 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCC(COCCOCCOS(=O)(=O)c2ccc(C)cc2)(COCCOCCOS(=O)(=O)c2ccc(C)cc2)COCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is IQIQAISOTCBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68O20S4/c1-41-5-13-45(14-6-41)70(50,51)66-33-29-58-21-25-62-37-49(38-63-26-22-59-30-34-67-71(52,53)46-15-7-42(2)8-16-46,39-64-27-23-60-31-35-68-72(54,55)47-17-9-43(3)10-18-47)40-65-28-24-61-32-36-69-73(56,57)48-19-11-44(4)12-20-48/h5-20H,21-40H2,1-4H3.
What are the key properties of 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 1105.33 g/mol, XLogP of 4.96, 40 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]-2,2-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl]propoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15472524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).