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

C17H17F3O5S — CID 71573480

IUPAC2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2OCC(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5S/c1-13-6-8-14(9-7-13)26(21,22)25-11-10-23-15-4-2-3-5-16(15)24-12-17(18,19)20/h2-9H,10-12H2,1H3
InChIKeyHWAQLPSTWBJMTM-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.72
Rot. Bonds8

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

2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 71573480) has the molecular formula C17H17F3O5S and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID71573480
Molecular FormulaC17H17F3O5S
Molecular Weight390.38 g/mol
Exact Mass390.07
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccccc2OCC(F)(F)F)cc1
InChIInChI=1S/C17H17F3O5S/c1-13-6-8-14(9-7-13)26(21,22)25-11-10-23-15-4-2-3-5-16(15)24-12-17(18,19)20/h2-9H,10-12H2,1H3
InChIKeyHWAQLPSTWBJMTM-UHFFFAOYSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
2-ethoxy-1,1,1-trifluoroethane;2-(2,2,2-trifluoroethoxy)ethyl 4-methylbenzenesulfonate
CID 159576980
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[2-[[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[[2-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]methyl]amino]propyl]amino]methyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 102068242
2-(1,1,1-trifluoropropan-2-yloxy)ethyl 4-methylbenzenesulfonate
CID 89453267
[3-fluoro-2,2-bis(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 177440983
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
2-[2-(2-methoxyphenyl)ethoxy]ethyl 4-methylbenzenesulfonate
CID 86609999
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate (CID 71573480) is 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccccc2OCC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is HWAQLPSTWBJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3O5S/c1-13-6-8-14(9-7-13)26(21,22)25-11-10-23-15-4-2-3-5-16(15)24-12-17(18,19)20/h2-9H,10-12H2,1H3.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 390.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71573480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).