2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate

C15H20ClF3O4S — CID 57235190

IUPAC2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOCCCCCCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H20ClF3O4S/c16-14-8-6-13(7-9-14)5-3-1-2-4-10-22-11-12-23-24(20,21)15(17,18)19/h6-9H,1-5,10-12H2
InChIKeyMKTZUQHULWVEEV-UHFFFAOYSA-N
MW388.84 g/mol
LogP4.33
Rot. Bonds11

About 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate

2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate (PubChem CID 57235190) has the molecular formula C15H20ClF3O4S and a molecular weight of 388.84 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate
PubChem CID57235190
Molecular FormulaC15H20ClF3O4S
Molecular Weight388.84 g/mol
Exact Mass388.07
IUPAC Name2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCOCCCCCCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H20ClF3O4S/c16-14-8-6-13(7-9-14)5-3-1-2-4-10-22-11-12-23-24(20,21)15(17,18)19/h6-9H,1-5,10-12H2
InChIKeyMKTZUQHULWVEEV-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.84
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethoxy)ethyl trifluoromethanesulfonate
CID 86626735
2-[6-(4-chlorophenyl)hexoxy]ethanol
CID 54545244
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
6-(4-chlorophenyl)hexyl acetate
CID 139787467
2-[2-(trifluoromethoxy)ethoxy]ethyl trifluoromethanesulfonate
CID 10494826
3-phenylmethoxypropyl trifluoromethanesulfonate
CID 56850444
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
7-(4-chlorophenyl)-2-hydroxy-2-methylheptanoic acid
CID 150559838
2-[2-(4-octylphenyl)ethoxy]ethyl ethanesulfonate
CID 57108809
1-chloro-4-(2-chlorosulfonyloxyethyl)benzene
CID 88684759

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate (CID 57235190) is 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate is O=S(=O)(OCCOCCCCCCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate?
The InChIKey is MKTZUQHULWVEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3O4S/c16-14-8-6-13(7-9-14)5-3-1-2-4-10-22-11-12-23-24(20,21)15(17,18)19/h6-9H,1-5,10-12H2.
What are the key properties of 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate?
2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate has a molecular weight of 388.84 g/mol, XLogP of 4.33, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)hexoxy]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 57235190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).