ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H44Br2F6O12S2 — CID 161441508

IUPACethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C20H22BrF3O6S/c2*1-6-28-18(25)17(29-19(3,4)5)15-11(2)9-12-10-13(21)7-8-14(12)16(15)30-31(26,27)20(22,23)24/h2*7-10,17H,6H2,1-5H3/t2*17-/m00/s1
InChIKeyVZIGTJRGULVFKV-USPCTWCJSA-N
MW1054.71 g/mol
LogP11.12
Rot. Bonds12

About ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 161441508) has the molecular formula C40H44Br2F6O12S2 and a molecular weight of 1054.71 g/mol. Its IUPAC name is ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID161441508
Molecular FormulaC40H44Br2F6O12S2
Molecular Weight1054.71 g/mol
Exact Mass1052.05
IUPAC Nameethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/2C20H22BrF3O6S/c2*1-6-28-18(25)17(29-19(3,4)5)15-11(2)9-12-10-13(21)7-8-14(12)16(15)30-31(26,27)20(22,23)24/h2*7-10,17H,6H2,1-5H3/t2*17-/m00/s1
InChIKeyVZIGTJRGULVFKV-USPCTWCJSA-N
XLogP11.12
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.71
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 161441508) is ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2cc(Br)ccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is VZIGTJRGULVFKV-USPCTWCJSA-N. The full InChI is InChI=1S/2C20H22BrF3O6S/c2*1-6-28-18(25)17(29-19(3,4)5)15-11(2)9-12-10-13(21)7-8-14(12)16(15)30-31(26,27)20(22,23)24/h2*7-10,17H,6H2,1-5H3/t2*17-/m00/s1.
What are the key properties of ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1054.71 g/mol, XLogP of 11.12, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[6-bromo-3-methyl-1-(trifluoromethylsulfonyloxy)naphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 161441508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).