(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate

C18H14O7S — CID 7510280

IUPAC(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C18H14O7S/c1-11-8-18(19)24-16-9-12(2-4-14(11)16)25-26(20,21)13-3-5-15-17(10-13)23-7-6-22-15/h2-5,8-10H,6-7H2,1H3
InChIKeyGDPVSKMLCNQLIX-UHFFFAOYSA-N
MW374.37 g/mol
LogP2.64
Rot. Bonds3

About (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate

(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (PubChem CID 7510280) has the molecular formula C18H14O7S and a molecular weight of 374.37 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
PubChem CID7510280
Molecular FormulaC18H14O7S
Molecular Weight374.37 g/mol
Exact Mass374.05
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc4c(c3)OCCO4)ccc12
InChIInChI=1S/C18H14O7S/c1-11-8-18(19)24-16-9-12(2-4-14(11)16)25-26(20,21)13-3-5-15-17(10-13)23-7-6-22-15/h2-5,8-10H,6-7H2,1H3
InChIKeyGDPVSKMLCNQLIX-UHFFFAOYSA-N
XLogP2.64
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 52.64
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'}

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Related Compounds

bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
(4-propan-2-ylphenyl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 26944194
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one
CID 26000081
(4-methyl-2-oxochromen-7-yl) 3,4-dihydronaphthalene-2-sulfonate
CID 18190635
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
bis(4-methylphenyl) 6-oxobenzo[c]chromene-3,8-disulfonate
CID 71945472
(3,4-dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
(4-methyl-2-oxochromen-7-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 24979814
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-benzhydryloxy-4-methylchromen-2-one
CID 59603173

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate (CID 7510280) is (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is Cc1cc(=O)oc2cc(OS(=O)(=O)c3ccc4c(c3)OCCO4)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
The InChIKey is GDPVSKMLCNQLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7S/c1-11-8-18(19)24-16-9-12(2-4-14(11)16)25-26(20,21)13-3-5-15-17(10-13)23-7-6-22-15/h2-5,8-10H,6-7H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate?
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate has a molecular weight of 374.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate is sourced from PubChem (CID 7510280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).