tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate

C18H18F4O5S — CID 59350805

IUPACtert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)cc2ccc(F)cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H18F4O5S/c1-10-12(8-15(23)26-17(2,3)4)7-11-5-6-13(19)9-14(11)16(10)27-28(24,25)18(20,21)22/h5-7,9H,8H2,1-4H3
InChIKeyNMWONOJDHKIUCK-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate

tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (PubChem CID 59350805) has the molecular formula C18H18F4O5S and a molecular weight of 422.40 g/mol. Its IUPAC name is tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
PubChem CID59350805
Molecular FormulaC18H18F4O5S
Molecular Weight422.40 g/mol
Exact Mass422.08
IUPAC Nametert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)cc2ccc(F)cc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H18F4O5S/c1-10-12(8-15(23)26-17(2,3)4)7-11-5-6-13(19)9-14(11)16(10)27-28(24,25)18(20,21)22/h5-7,9H,8H2,1-4H3
InChIKeyNMWONOJDHKIUCK-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The IUPAC name of tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate (CID 59350805) is tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is Cc1c(CC(=O)OC(C)(C)C)cc2ccc(F)cc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
The InChIKey is NMWONOJDHKIUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O5S/c1-10-12(8-15(23)26-17(2,3)4)7-11-5-6-13(19)9-14(11)16(10)27-28(24,25)18(20,21)22/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate?
tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate has a molecular weight of 422.40 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-fluoro-3-methyl-4-(trifluoromethylsulfonyloxy)naphthalen-2-yl]acetate is sourced from PubChem (CID 59350805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).