2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C23H37F3O10S — CID 118510274

IUPAC2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F)cc1
InChIInChI=1S/C23H37F3O10S/c1-21-2-4-22(5-3-21)37(27,28)36-19-18-34-15-14-32-11-10-30-7-6-29-8-9-31-12-13-33-16-17-35-20-23(24,25)26/h2-5H,6-20H2,1H3
InChIKeyQADLLANNASASKC-UHFFFAOYSA-N
MW562.60 g/mol
LogP2.38
Rot. Bonds24

About 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 118510274) has the molecular formula C23H37F3O10S and a molecular weight of 562.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID118510274
Molecular FormulaC23H37F3O10S
Molecular Weight562.60 g/mol
Exact Mass562.21
IUPAC Name2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F)cc1
InChIInChI=1S/C23H37F3O10S/c1-21-2-4-22(5-3-21)37(27,28)36-19-18-34-15-14-32-11-10-30-7-6-29-8-9-31-12-13-33-16-17-35-20-23(24,25)26/h2-5H,6-20H2,1H3
InChIKeyQADLLANNASASKC-UHFFFAOYSA-N
XLogP2.38
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 118510274) is 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is QADLLANNASASKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3O10S/c1-21-2-4-22(5-3-21)37(27,28)36-19-18-34-15-14-32-11-10-30-7-6-29-8-9-31-12-13-33-16-17-35-20-23(24,25)26/h2-5H,6-20H2,1H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 562.60 g/mol, XLogP of 2.38, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 118510274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).