(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate

C16H8BrF3O5S — CID 71665011

IUPAC(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate
SMILESO=c1c(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H8BrF3O5S/c17-10-6-7-12-11(8-10)13(21)15(25-26(22,23)16(18,19)20)14(24-12)9-4-2-1-3-5-9/h1-8H
InChIKeyVPZZFYLNRSPIJF-UHFFFAOYSA-N
MW449.20 g/mol
LogP4.45
Rot. Bonds3

About (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate

(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate (PubChem CID 71665011) has the molecular formula C16H8BrF3O5S and a molecular weight of 449.20 g/mol. Its IUPAC name is (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate
PubChem CID71665011
Molecular FormulaC16H8BrF3O5S
Molecular Weight449.20 g/mol
Exact Mass447.92
IUPAC Name(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate
SMILESO=c1c(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)oc2ccc(Br)cc12
InChIInChI=1S/C16H8BrF3O5S/c17-10-6-7-12-11(8-10)13(21)15(25-26(22,23)16(18,19)20)14(24-12)9-4-2-1-3-5-9/h1-8H
InChIKeyVPZZFYLNRSPIJF-UHFFFAOYSA-N
XLogP4.45
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.20
LogP ≤ 54.45
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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Related Compounds

(6-bromo-4-oxo-2-phenylchromen-3-yl) acetate
CID 23792598
3-(6-bromohexoxy)-2-phenyl-6-(trifluoromethyl)chromen-4-one
CID 139992757
6-bromo-2-(4-chlorophenyl)-4-oxochromene-3-carboxylic acid
CID 138562057
(4-oxo-2-phenylchromen-3-yl) 2-bromobenzoate
CID 1178206
(6-chloro-4-oxo-2-phenylchromen-3-yl) 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 21000198
6-bromo-2-(4-chlorophenyl)-3-propoxychromen-4-one
CID 56994559
7-bromo-[1]benzofuro[3,2-b]chromen-11-one
CID 153449994
3-hydroxy-2-phenylchromen-4-one;sulfuric acid
CID 118009267
6-chloro-2-phenyl-3-propan-2-yloxychromen-4-one
CID 7746601
5-bromo-1,3-diphenyl-2-benzofuran
CID 71084545
8-bromo-[1]benzofuro[3,2-c]chromen-6-one
CID 132544838
2-(4-oxo-2-phenylchromen-3-yl)oxyacetic acid
CID 735034

Frequently Asked Questions

What is the IUPAC name of (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate?
The IUPAC name of (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate (CID 71665011) is (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate is O=c1c(OS(=O)(=O)C(F)(F)F)c(-c2ccccc2)oc2ccc(Br)cc12.
What is the InChIKey of (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate?
The InChIKey is VPZZFYLNRSPIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3O5S/c17-10-6-7-12-11(8-10)13(21)15(25-26(22,23)16(18,19)20)14(24-12)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate?
(6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate has a molecular weight of 449.20 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-4-oxo-2-phenylchromen-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 71665011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).