(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate

C12H9F3O7S — CID 11792410

IUPAC(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(OS(=O)(=O)C(F)(F)F)cc(=O)oc2c1OC
InChIInChI=1S/C12H9F3O7S/c1-19-7-4-3-6-8(22-23(17,18)12(13,14)15)5-9(16)21-10(6)11(7)20-2/h3-5H,1-2H3
InChIKeyGSUTZLDTCBSQJZ-UHFFFAOYSA-N
MW354.26 g/mol
LogP2.04
Rot. Bonds4

About (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate

(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate (PubChem CID 11792410) has the molecular formula C12H9F3O7S and a molecular weight of 354.26 g/mol. Its IUPAC name is (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
PubChem CID11792410
Molecular FormulaC12H9F3O7S
Molecular Weight354.26 g/mol
Exact Mass354.00
IUPAC Name(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate
SMILESCOc1ccc2c(OS(=O)(=O)C(F)(F)F)cc(=O)oc2c1OC
InChIInChI=1S/C12H9F3O7S/c1-19-7-4-3-6-8(22-23(17,18)12(13,14)15)5-9(16)21-10(6)11(7)20-2/h3-5H,1-2H3
InChIKeyGSUTZLDTCBSQJZ-UHFFFAOYSA-N
XLogP2.04
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
The IUPAC name of (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate (CID 11792410) is (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
The canonical SMILES for (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate is COc1ccc2c(OS(=O)(=O)C(F)(F)F)cc(=O)oc2c1OC.
What is the InChIKey of (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
The InChIKey is GSUTZLDTCBSQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O7S/c1-19-7-4-3-6-8(22-23(17,18)12(13,14)15)5-9(16)21-10(6)11(7)20-2/h3-5H,1-2H3.
What are the key properties of (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate?
(7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate has a molecular weight of 354.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethoxy-2-oxochromen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11792410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).