ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate

C15H14BrF3O6S — CID 166069622

IUPACethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)c2cccc(Br)c2OC1(C)C
InChIInChI=1S/C15H14BrF3O6S/c1-4-23-13(20)10-12(25-26(21,22)15(17,18)19)8-6-5-7-9(16)11(8)24-14(10,2)3/h5-7H,4H2,1-3H3
InChIKeyFGJBUSKVFUTUKH-UHFFFAOYSA-N
MW459.24 g/mol
LogP3.76
Rot. Bonds4

About ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate

ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate (PubChem CID 166069622) has the molecular formula C15H14BrF3O6S and a molecular weight of 459.24 g/mol. Its IUPAC name is ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate
PubChem CID166069622
Molecular FormulaC15H14BrF3O6S
Molecular Weight459.24 g/mol
Exact Mass457.96
IUPAC Nameethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)c2cccc(Br)c2OC1(C)C
InChIInChI=1S/C15H14BrF3O6S/c1-4-23-13(20)10-12(25-26(21,22)15(17,18)19)8-6-5-7-9(16)11(8)24-14(10,2)3/h5-7H,4H2,1-3H3
InChIKeyFGJBUSKVFUTUKH-UHFFFAOYSA-N
XLogP3.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-6-bromo-4-methoxychromen-2-one
CID 145950055
3-Acetyl-6-bromo-4-ethoxychromen-2-one
CID 145955997
8-bromo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 60113689
4-[[(Trifluoromethyl)sulfonyl]oxy]-6-bromocoumarin
CID 60149196
6-Bromo-2-hydroxy-2-trifluoromethyl-2H-chromene-3-carboxylic acid ethyl ester
CID 24806391
Ethyl 6,8-dibromo-2-hydroxy-2-(trifluoromethyl)chromene-3-carboxylate
CID 176423663
8-bromo-6-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 9880914
8-bromo-6-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10154363
8-bromo-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 10268864
7-bromo-2-oxo-2H-chromen-4-yl trifluoromethanesulfonate
CID 19426948
ethyl 6-bromo-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 45588246
(2S)-8-bromo-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53899815

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate?
The IUPAC name of ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate (CID 166069622) is ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)c2cccc(Br)c2OC1(C)C.
What is the InChIKey of ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate?
The InChIKey is FGJBUSKVFUTUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3O6S/c1-4-23-13(20)10-12(25-26(21,22)15(17,18)19)8-6-5-7-9(16)11(8)24-14(10,2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate?
ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate has a molecular weight of 459.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-2,2-dimethyl-4-(trifluoromethylsulfonyloxy)chromene-3-carboxylate is sourced from PubChem (CID 166069622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).