bis(4-methyl-2-oxochromen-7-yl) sulfate

C20H14O8S — CID 15217418

IUPACbis(4-methyl-2-oxochromen-7-yl) sulfate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc12
InChIInChI=1S/C20H14O8S/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14/h3-10H,1-2H3
InChIKeyAPBVGDQCBOTYER-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.22
Rot. Bonds4

About bis(4-methyl-2-oxochromen-7-yl) sulfate

bis(4-methyl-2-oxochromen-7-yl) sulfate (PubChem CID 15217418) has the molecular formula C20H14O8S and a molecular weight of 414.39 g/mol. Its IUPAC name is bis(4-methyl-2-oxochromen-7-yl) sulfate.

Molecular Properties

Compound Namebis(4-methyl-2-oxochromen-7-yl) sulfate
PubChem CID15217418
Molecular FormulaC20H14O8S
Molecular Weight414.39 g/mol
Exact Mass414.04
IUPAC Namebis(4-methyl-2-oxochromen-7-yl) sulfate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc12
InChIInChI=1S/C20H14O8S/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14/h3-10H,1-2H3
InChIKeyAPBVGDQCBOTYER-UHFFFAOYSA-N
XLogP3.22
TPSA113.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 142734651
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate
CID 18190635
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
7-hydroxy-4-methylchromen-2-one;sulfuric acid
CID 87147508

Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-2-oxochromen-7-yl) sulfate?
The IUPAC name of bis(4-methyl-2-oxochromen-7-yl) sulfate (CID 15217418) is bis(4-methyl-2-oxochromen-7-yl) sulfate.
What is the SMILES notation for bis(4-methyl-2-oxochromen-7-yl) sulfate?
The canonical SMILES for bis(4-methyl-2-oxochromen-7-yl) sulfate is Cc1cc(=O)oc2cc(OS(=O)(=O)Oc3ccc4c(C)cc(=O)oc4c3)ccc12.
What is the InChIKey of bis(4-methyl-2-oxochromen-7-yl) sulfate?
The InChIKey is APBVGDQCBOTYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8S/c1-11-7-19(21)25-17-9-13(3-5-15(11)17)27-29(23,24)28-14-4-6-16-12(2)8-20(22)26-18(16)10-14/h3-10H,1-2H3.
What are the key properties of bis(4-methyl-2-oxochromen-7-yl) sulfate?
bis(4-methyl-2-oxochromen-7-yl) sulfate has a molecular weight of 414.39 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2-oxochromen-7-yl) sulfate is sourced from PubChem (CID 15217418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).