methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride

C40H43Cl3O17S — CID 162086653

IUPACmethoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride
SMILESCC(=O)COc1ccc2oc(=O)ccc2c1.COC.COC.COC.O=C(Cl)COc1ccc2oc(=O)ccc2c1.O=C(O)COc1ccc2oc(=O)ccc2c1.O=S(Cl)Cl
InChIInChI=1S/C12H10O4.C11H7ClO4.C11H8O5.3C2H6O.Cl2OS/c1-8(13)7-15-10-3-4-11-9(6-10)2-5-12(14)16-11;2*12-10(13)6-15-8-2-3-9-7(5-8)1-4-11(14)16-9;3*1-3-2;1-4(2)3/h2-6H,7H2,1H3;1-5H,6H2;1-5H,6H2,(H,12,13);3*1-2H3;
InChIKeyZDBADHZRSKMSKE-UHFFFAOYSA-N
MW934.19 g/mol
LogP6.78
Rot. Bonds9

About methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride

methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride (PubChem CID 162086653) has the molecular formula C40H43Cl3O17S and a molecular weight of 934.19 g/mol. Its IUPAC name is methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride.

Molecular Properties

Compound Namemethoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride
PubChem CID162086653
Molecular FormulaC40H43Cl3O17S
Molecular Weight934.19 g/mol
Exact Mass932.13
IUPAC Namemethoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride
SMILESCC(=O)COc1ccc2oc(=O)ccc2c1.COC.COC.COC.O=C(Cl)COc1ccc2oc(=O)ccc2c1.O=C(O)COc1ccc2oc(=O)ccc2c1.O=S(Cl)Cl
InChIInChI=1S/C12H10O4.C11H7ClO4.C11H8O5.3C2H6O.Cl2OS/c1-8(13)7-15-10-3-4-11-9(6-10)2-5-12(14)16-11;2*12-10(13)6-15-8-2-3-9-7(5-8)1-4-11(14)16-9;3*1-3-2;1-4(2)3/h2-6H,7H2,1H3;1-5H,6H2;1-5H,6H2,(H,12,13);3*1-2H3;
InChIKeyZDBADHZRSKMSKE-UHFFFAOYSA-N
XLogP6.78
TPSA234.52 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.19
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride?
The IUPAC name of methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride (CID 162086653) is methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride.
What is the SMILES notation for methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride?
The canonical SMILES for methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride is CC(=O)COc1ccc2oc(=O)ccc2c1.COC.COC.COC.O=C(Cl)COc1ccc2oc(=O)ccc2c1.O=C(O)COc1ccc2oc(=O)ccc2c1.O=S(Cl)Cl.
What is the InChIKey of methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride?
The InChIKey is ZDBADHZRSKMSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4.C11H7ClO4.C11H8O5.3C2H6O.Cl2OS/c1-8(13)7-15-10-3-4-11-9(6-10)2-5-12(14)16-11;2*12-10(13)6-15-8-2-3-9-7(5-8)1-4-11(14)16-9;3*1-3-2;1-4(2)3/h2-6H,7H2,1H3;1-5H,6H2;1-5H,6H2,(H,12,13);3*1-2H3;.
What are the key properties of methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride?
methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride has a molecular weight of 934.19 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethane;2-(2-oxochromen-6-yl)oxyacetic acid;2-(2-oxochromen-6-yl)oxyacetyl chloride;6-(2-oxopropoxy)chromen-2-one;thionyl dichloride is sourced from PubChem (CID 162086653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).