[6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate

C32H27F3O13S2 — CID 90748839

IUPAC[6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate
SMILESCCc1cc2c(OS(=O)(=O)c3ccccc3C(=O)OC)cc(=O)oc2cc1C.COc1cc2c(C(F)(F)F)cc(=O)oc2cc1OS(C)(=O)=O
InChIInChI=1S/C20H18O7S.C12H9F3O6S/c1-4-13-10-15-16(9-12(13)2)26-19(21)11-17(15)27-28(23,24)18-8-6-5-7-14(18)20(22)25-3;1-19-9-3-6-7(12(13,14)15)4-11(16)20-8(6)5-10(9)21-22(2,17)18/h5-11H,4H2,1-3H3;3-5H,1-2H3
InChIKeyIPKALXWFISRIPC-UHFFFAOYSA-N
MW740.68 g/mol
LogP5.38
Rot. Bonds8

About [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate

[6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate (PubChem CID 90748839) has the molecular formula C32H27F3O13S2 and a molecular weight of 740.68 g/mol. Its IUPAC name is [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate.

Molecular Properties

Compound Name[6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate
PubChem CID90748839
Molecular FormulaC32H27F3O13S2
Molecular Weight740.68 g/mol
Exact Mass740.08
IUPAC Name[6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate
SMILESCCc1cc2c(OS(=O)(=O)c3ccccc3C(=O)OC)cc(=O)oc2cc1C.COc1cc2c(C(F)(F)F)cc(=O)oc2cc1OS(C)(=O)=O
InChIInChI=1S/C20H18O7S.C12H9F3O6S/c1-4-13-10-15-16(9-12(13)2)26-19(21)11-17(15)27-28(23,24)18-8-6-5-7-14(18)20(22)25-3;1-19-9-3-6-7(12(13,14)15)4-11(16)20-8(6)5-10(9)21-22(2,17)18/h5-11H,4H2,1-3H3;3-5H,1-2H3
InChIKeyIPKALXWFISRIPC-UHFFFAOYSA-N
XLogP5.38
TPSA182.69 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate?
The IUPAC name of [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate (CID 90748839) is [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate.
What is the SMILES notation for [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate?
The canonical SMILES for [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate is CCc1cc2c(OS(=O)(=O)c3ccccc3C(=O)OC)cc(=O)oc2cc1C.COc1cc2c(C(F)(F)F)cc(=O)oc2cc1OS(C)(=O)=O.
What is the InChIKey of [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate?
The InChIKey is IPKALXWFISRIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7S.C12H9F3O6S/c1-4-13-10-15-16(9-12(13)2)26-19(21)11-17(15)27-28(23,24)18-8-6-5-7-14(18)20(22)25-3;1-19-9-3-6-7(12(13,14)15)4-11(16)20-8(6)5-10(9)21-22(2,17)18/h5-11H,4H2,1-3H3;3-5H,1-2H3.
What are the key properties of [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate?
[6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate has a molecular weight of 740.68 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-oxo-4-(trifluoromethyl)chromen-7-yl] methanesulfonate;methyl 2-(6-ethyl-7-methyl-2-oxochromen-4-yl)oxysulfonylbenzoate is sourced from PubChem (CID 90748839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).