[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate

C18H18F4O5S — CID 172596155

IUPAC[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCCc1c(F)ccc2cc(OS(=O)(=O)C(F)(F)F)cc(OC(=O)C(C)(C)C)c12
InChIInChI=1S/C18H18F4O5S/c1-5-12-13(19)7-6-10-8-11(27-28(24,25)18(20,21)22)9-14(15(10)12)26-16(23)17(2,3)4/h6-9H,5H2,1-4H3
InChIKeyZTTAHSWURDPQFO-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.72
Rot. Bonds4

About [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate

[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate (PubChem CID 172596155) has the molecular formula C18H18F4O5S and a molecular weight of 422.40 g/mol. Its IUPAC name is [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate
PubChem CID172596155
Molecular FormulaC18H18F4O5S
Molecular Weight422.40 g/mol
Exact Mass422.08
IUPAC Name[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate
SMILESCCc1c(F)ccc2cc(OS(=O)(=O)C(F)(F)F)cc(OC(=O)C(C)(C)C)c12
InChIInChI=1S/C18H18F4O5S/c1-5-12-13(19)7-6-10-8-11(27-28(24,25)18(20,21)22)9-14(15(10)12)26-16(23)17(2,3)4/h6-9H,5H2,1-4H3
InChIKeyZTTAHSWURDPQFO-UHFFFAOYSA-N
XLogP4.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 176690484
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 175934620
(7-fluoro-3-hydroxy-8-methylnaphthalen-1-yl) 2,2-dimethylpropanoate
CID 164534939
(3-amino-8-ethyl-7-fluoro-2-methanimidoylnaphthalen-1-yl) trifluoromethanesulfonate
CID 176993136
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(6-chloro-5-ethylnaphthalen-2-yl) trifluoromethanesulfonate
CID 174526388
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
4-tert-butyl-5-ethyl-6-fluoronaphthalen-2-ol
CID 169009475
(7,8-difluoro-1-methylnaphthalen-2-yl) trifluoromethanesulfonate
CID 58151902
[2-ethyl-4-fluoro-3-[(4-methoxyoxan-4-yl)methylamino]phenyl] trifluoromethanesulfonate
CID 123323730
1-(2-ethyl-3-methoxyphenyl)ethenyl trifluoromethanesulfonate
CID 143014498
[4-[tert-butyl(dimethyl)silyl]oxy-7-fluoronaphthalen-2-yl] trifluoromethanesulfonate
CID 154733280

Frequently Asked Questions

What is the IUPAC name of [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate (CID 172596155) is [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate is CCc1c(F)ccc2cc(OS(=O)(=O)C(F)(F)F)cc(OC(=O)C(C)(C)C)c12.
What is the InChIKey of [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
The InChIKey is ZTTAHSWURDPQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O5S/c1-5-12-13(19)7-6-10-8-11(27-28(24,25)18(20,21)22)9-14(15(10)12)26-16(23)17(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate?
[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate has a molecular weight of 422.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172596155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).