7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride

C17H17FNO8S+ — CID 118573614

IUPAC7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride
SMILESCOc1ccc2cc(C(=O)c3ccc[n+](C)c3)c(=O)oc2c1.F.O=S(=O)(O)O
InChIInChI=1S/C17H14NO4.FH.H2O4S/c1-18-7-3-4-12(10-18)16(19)14-8-11-5-6-13(21-2)9-15(11)22-17(14)20;;1-5(2,3)4/h3-10H,1-2H3;1H;(H2,1,2,3,4)/q+1;;
InChIKeyNHPLMIMAQUKGFQ-UHFFFAOYSA-N
MW414.39 g/mol
LogP1.36
Rot. Bonds3

About 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride

7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride (PubChem CID 118573614) has the molecular formula C17H17FNO8S+ and a molecular weight of 414.39 g/mol. Its IUPAC name is 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride.

Molecular Properties

Compound Name7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride
PubChem CID118573614
Molecular FormulaC17H17FNO8S+
Molecular Weight414.39 g/mol
Exact Mass414.07
IUPAC Name7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride
SMILESCOc1ccc2cc(C(=O)c3ccc[n+](C)c3)c(=O)oc2c1.F.O=S(=O)(O)O
InChIInChI=1S/C17H14NO4.FH.H2O4S/c1-18-7-3-4-12(10-18)16(19)14-8-11-5-6-13(21-2)9-15(11)22-17(14)20;;1-5(2,3)4/h3-10H,1-2H3;1H;(H2,1,2,3,4)/q+1;;
InChIKeyNHPLMIMAQUKGFQ-UHFFFAOYSA-N
XLogP1.36
TPSA134.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride?
The IUPAC name of 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride (CID 118573614) is 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride.
What is the SMILES notation for 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride?
The canonical SMILES for 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride is COc1ccc2cc(C(=O)c3ccc[n+](C)c3)c(=O)oc2c1.F.O=S(=O)(O)O.
What is the InChIKey of 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride?
The InChIKey is NHPLMIMAQUKGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NO4.FH.H2O4S/c1-18-7-3-4-12(10-18)16(19)14-8-11-5-6-13(21-2)9-15(11)22-17(14)20;;1-5(2,3)4/h3-10H,1-2H3;1H;(H2,1,2,3,4)/q+1;;.
What are the key properties of 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride?
7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride has a molecular weight of 414.39 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(1-methylpyridin-1-ium-3-carbonyl)chromen-2-one;sulfuric acid;hydrofluoride is sourced from PubChem (CID 118573614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).