2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C25H44O6S — CID 15358310

IUPAC2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H44O6S/c1-3-4-5-6-7-8-9-10-11-12-17-28-18-19-29-20-21-30-22-23-31-32(26,27)25-15-13-24(2)14-16-25/h13-16H,3-12,17-23H2,1-2H3
InChIKeyCBYHFHILYGYDAQ-UHFFFAOYSA-N
MW472.69 g/mol
LogP5.67
Rot. Bonds22

About 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 15358310) has the molecular formula C25H44O6S and a molecular weight of 472.69 g/mol. Its IUPAC name is 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID15358310
Molecular FormulaC25H44O6S
Molecular Weight472.69 g/mol
Exact Mass472.29
IUPAC Name2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H44O6S/c1-3-4-5-6-7-8-9-10-11-12-17-28-18-19-29-20-21-30-22-23-31-32(26,27)25-15-13-24(2)14-16-25/h13-16H,3-12,17-23H2,1-2H3
InChIKeyCBYHFHILYGYDAQ-UHFFFAOYSA-N
XLogP5.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 15358310) is 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is CBYHFHILYGYDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6S/c1-3-4-5-6-7-8-9-10-11-12-17-28-18-19-29-20-21-30-22-23-31-32(26,27)25-15-13-24(2)14-16-25/h13-16H,3-12,17-23H2,1-2H3.
What are the key properties of 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 472.69 g/mol, XLogP of 5.67, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-dodecoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 15358310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).