[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate

C16H15F3O5S — CID 175934620

IUPAC[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H15F3O5S/c1-15(2,3)14(20)23-12-9-8-10-6-4-5-7-11(10)13(12)24-25(21,22)16(17,18)19/h4-9H,1-3H3
InChIKeyWOJFTGBDTWUPEA-UHFFFAOYSA-N
MW376.35 g/mol
LogP4.02
Rot. Bonds3

About [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate

[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 175934620) has the molecular formula C16H15F3O5S and a molecular weight of 376.35 g/mol. Its IUPAC name is [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
PubChem CID175934620
Molecular FormulaC16H15F3O5S
Molecular Weight376.35 g/mol
Exact Mass376.06
IUPAC Name[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H15F3O5S/c1-15(2,3)14(20)23-12-9-8-10-6-4-5-7-11(10)13(12)24-25(21,22)16(17,18)19/h4-9H,1-3H3
InChIKeyWOJFTGBDTWUPEA-UHFFFAOYSA-N
XLogP4.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.02
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

[1-[2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] 1,1,2,2,2-pentafluoroethanesulfonate
CID 11215928
(2-nitronaphthalen-1-yl) trifluoromethanesulfonate
CID 87601886
[3-[2-oxo-2-(trifluoromethylsulfonylamino)ethyl]naphthalen-1-yl] 2,2-dimethylpropanoate
CID 155170791
(4-methylbenzo[c]phenanthren-1-yl) trifluoromethanesulfonate
CID 101000252
[8-ethyl-7-fluoro-3-(trifluoromethylsulfonyloxy)naphthalen-1-yl] 2,2-dimethylpropanoate
CID 172596155
(1-phenanthren-9-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538036
[4-(2,2,2-trifluoroacetyl)oxynaphthalen-1-yl] 2,2,2-trifluoroacetate
CID 5201164
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 10664295
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
aluminum;carbanide;[2-(3-methylbut-3-enyl)naphthalen-1-yl] trifluoromethanesulfonate
CID 11406916
(1-pyren-1-ylnaphthalen-2-yl) trifluoromethanesulfonate
CID 132538037

Frequently Asked Questions

What is the IUPAC name of [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate (CID 175934620) is [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2ccccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate?
The InChIKey is WOJFTGBDTWUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O5S/c1-15(2,3)14(20)23-12-9-8-10-6-4-5-7-11(10)13(12)24-25(21,22)16(17,18)19/h4-9H,1-3H3.
What are the key properties of [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate?
[1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 376.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(trifluoromethylsulfonyloxy)naphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175934620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).