(4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate

C16H10N2O9S — CID 90843400

IUPAC(4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C16H10N2O9S/c1-9-6-16(19)26-14-8-11(3-4-12(9)14)27-28(24,25)15-5-2-10(17(20)21)7-13(15)18(22)23/h2-8H,1H3
InChIKeyWNEQLWDFETWBES-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.69
Rot. Bonds5

About (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate

(4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate (PubChem CID 90843400) has the molecular formula C16H10N2O9S and a molecular weight of 406.33 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate
PubChem CID90843400
Molecular FormulaC16H10N2O9S
Molecular Weight406.33 g/mol
Exact Mass406.01
IUPAC Name(4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate
SMILESCc1cc(=O)oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C16H10N2O9S/c1-9-6-16(19)26-14-8-11(3-4-12(9)14)27-28(24,25)15-5-2-10(17(20)21)7-13(15)18(22)23/h2-8H,1H3
InChIKeyWNEQLWDFETWBES-UHFFFAOYSA-N
XLogP2.69
TPSA159.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate (CID 90843400) is (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate is Cc1cc(=O)oc2cc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate?
The InChIKey is WNEQLWDFETWBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O9S/c1-9-6-16(19)26-14-8-11(3-4-12(9)14)27-28(24,25)15-5-2-10(17(20)21)7-13(15)18(22)23/h2-8H,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate?
(4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate has a molecular weight of 406.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) 2,4-dinitrobenzenesulfonate is sourced from PubChem (CID 90843400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).