(7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate

C10H4BrF3O5S — CID 19426948

IUPAC(7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(Br)cc2o1
InChIInChI=1S/C10H4BrF3O5S/c11-5-1-2-6-7(3-5)18-9(15)4-8(6)19-20(16,17)10(12,13)14/h1-4H
InChIKeyNJWODPRGXMVZBA-UHFFFAOYSA-N
MW373.10 g/mol
LogP2.78
Rot. Bonds2

About (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate

(7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate (PubChem CID 19426948) has the molecular formula C10H4BrF3O5S and a molecular weight of 373.10 g/mol. Its IUPAC name is (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate
PubChem CID19426948
Molecular FormulaC10H4BrF3O5S
Molecular Weight373.10 g/mol
Exact Mass371.89
IUPAC Name(7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESO=c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(Br)cc2o1
InChIInChI=1S/C10H4BrF3O5S/c11-5-1-2-6-7(3-5)18-9(15)4-8(6)19-20(16,17)10(12,13)14/h1-4H
InChIKeyNJWODPRGXMVZBA-UHFFFAOYSA-N
XLogP2.78
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate (CID 19426948) is (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate is O=c1cc(OS(=O)(=O)C(F)(F)F)c2ccc(Br)cc2o1.
What is the InChIKey of (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate?
The InChIKey is NJWODPRGXMVZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3O5S/c11-5-1-2-6-7(3-5)18-9(15)4-8(6)19-20(16,17)10(12,13)14/h1-4H.
What are the key properties of (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate?
(7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate has a molecular weight of 373.10 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2-oxochromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 19426948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).