4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid

C28H23FN2O9S — CID 87907671

IUPAC4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid
SMILESC[n+]1c2ccccc2c(C(=O)[O-])c2cccc(-c3ccccc3CCC(=O)ON3C(=O)CCC3=O)c21.O=S(=O)(O)F
InChIInChI=1S/C28H22N2O6.FHO3S/c1-29-22-12-5-4-9-20(22)26(28(34)35)21-11-6-10-19(27(21)29)18-8-3-2-7-17(18)13-16-25(33)36-30-23(31)14-15-24(30)32;1-5(2,3)4/h2-12H,13-16H2,1H3;(H,2,3,4)
InChIKeyMDVXAMGEWUEQII-UHFFFAOYSA-N
MW582.56 g/mol
LogP2.15
Rot. Bonds6

About 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid

4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid (PubChem CID 87907671) has the molecular formula C28H23FN2O9S and a molecular weight of 582.56 g/mol. Its IUPAC name is 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid.

Molecular Properties

Compound Name4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid
PubChem CID87907671
Molecular FormulaC28H23FN2O9S
Molecular Weight582.56 g/mol
Exact Mass582.11
IUPAC Name4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid
SMILESC[n+]1c2ccccc2c(C(=O)[O-])c2cccc(-c3ccccc3CCC(=O)ON3C(=O)CCC3=O)c21.O=S(=O)(O)F
InChIInChI=1S/C28H22N2O6.FHO3S/c1-29-22-12-5-4-9-20(22)26(28(34)35)21-11-6-10-19(27(21)29)18-8-3-2-7-17(18)13-16-25(33)36-30-23(31)14-15-24(30)32;1-5(2,3)4/h2-12H,13-16H2,1H3;(H,2,3,4)
InChIKeyMDVXAMGEWUEQII-UHFFFAOYSA-N
XLogP2.15
TPSA162.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid?
The IUPAC name of 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid (CID 87907671) is 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid.
What is the SMILES notation for 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid?
The canonical SMILES for 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid is C[n+]1c2ccccc2c(C(=O)[O-])c2cccc(-c3ccccc3CCC(=O)ON3C(=O)CCC3=O)c21.O=S(=O)(O)F.
What is the InChIKey of 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid?
The InChIKey is MDVXAMGEWUEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6.FHO3S/c1-29-22-12-5-4-9-20(22)26(28(34)35)21-11-6-10-19(27(21)29)18-8-3-2-7-17(18)13-16-25(33)36-30-23(31)14-15-24(30)32;1-5(2,3)4/h2-12H,13-16H2,1H3;(H,2,3,4).
What are the key properties of 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid?
4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid has a molecular weight of 582.56 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid is sourced from PubChem (CID 87907671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).