(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate

C14H7Br2F3O4S — CID 162473505

IUPAC(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate
SMILESCc1cc(Br)c2c(c1)oc1c(Br)cc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C14H7Br2F3O4S/c1-6-2-9(15)12-8-4-7(23-24(20,21)14(17,18)19)5-10(16)13(8)22-11(12)3-6/h2-5H,1H3
InChIKeyLNJIONXVJZYDOG-UHFFFAOYSA-N
MW488.08 g/mol
LogP5.65
Rot. Bonds2

About (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate

(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate (PubChem CID 162473505) has the molecular formula C14H7Br2F3O4S and a molecular weight of 488.08 g/mol. Its IUPAC name is (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate
PubChem CID162473505
Molecular FormulaC14H7Br2F3O4S
Molecular Weight488.08 g/mol
Exact Mass485.84
IUPAC Name(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate
SMILESCc1cc(Br)c2c(c1)oc1c(Br)cc(OS(=O)(=O)C(F)(F)F)cc12
InChIInChI=1S/C14H7Br2F3O4S/c1-6-2-9(15)12-8-4-7(23-24(20,21)14(17,18)19)5-10(16)13(8)22-11(12)3-6/h2-5H,1H3
InChIKeyLNJIONXVJZYDOG-UHFFFAOYSA-N
XLogP5.65
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
3-bromo-2-(3-bromo-5-hydroxyphenyl)-5-methylphenol;(2-bromo-6-hydroxy-4-methylphenyl)boronic acid;3-bromo-5-iodophenol;4,9-dibromo-7-methyldibenzofuran-2-ol;(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate;methane;[7-methyl-4,9-bis(N-phenylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate;N-phenylaniline;trifluoromethanesulfonic acid
CID 163649809
[2-bromo-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] trifluoromethanesulfonate
CID 102412465
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
(4-bromo-3,5-dimethylphenyl) trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
CID 161390368
(5-bromo-7-methylisoquinolin-3-yl) trifluoromethanesulfonate
CID 171520491
(3-bromo-5-methyl-2-pyridinyl) trifluoromethanesulfonate
CID 86184197
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
(3-methyl-5-phenylphenyl) trifluoromethanesulfonate
CID 18474574
(5-methyl-4-oxo-2-phenylchromen-7-yl) trifluoromethanesulfonate
CID 23401531
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
(8-tert-butyldibenzofuran-2-yl) trifluoromethanesulfonate
CID 134471977

Frequently Asked Questions

What is the IUPAC name of (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate?
The IUPAC name of (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate (CID 162473505) is (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate is Cc1cc(Br)c2c(c1)oc1c(Br)cc(OS(=O)(=O)C(F)(F)F)cc12.
What is the InChIKey of (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate?
The InChIKey is LNJIONXVJZYDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Br2F3O4S/c1-6-2-9(15)12-8-4-7(23-24(20,21)14(17,18)19)5-10(16)13(8)22-11(12)3-6/h2-5H,1H3.
What are the key properties of (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate?
(4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate has a molecular weight of 488.08 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,9-dibromo-7-methyldibenzofuran-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 162473505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).