3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid

C23H20NO5S+ — CID 154449006

IUPAC3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
SMILESO=C(Oc1ccccc1)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C23H19NO5S/c25-23(29-17-9-2-1-3-10-17)22-18-11-4-6-13-20(18)24(15-8-16-30(26,27)28)21-14-7-5-12-19(21)22/h1-7,9-14H,8,15-16H2/p+1
InChIKeyDTUNJRIAABDUAS-UHFFFAOYSA-O
MW422.48 g/mol
LogP3.78
Rot. Bonds6

About 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid

3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid (PubChem CID 154449006) has the molecular formula C23H20NO5S+ and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
PubChem CID154449006
Molecular FormulaC23H20NO5S+
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
SMILESO=C(Oc1ccccc1)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C23H19NO5S/c25-23(29-17-9-2-1-3-10-17)22-18-11-4-6-13-20(18)24(15-8-16-30(26,27)28)21-14-7-5-12-19(21)22/h1-7,9-14H,8,15-16H2/p+1
InChIKeyDTUNJRIAABDUAS-UHFFFAOYSA-O
XLogP3.78
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', '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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Related Compounds

4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172843279
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 121353929
3-(9-methylacridin-10-ium-10-yl)propane-1-sulfonic acid hydroxide
CID 87061490
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 155794524
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021
5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid
CID 121353927
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid (CID 154449006) is 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid is O=C(Oc1ccccc1)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid?
The InChIKey is DTUNJRIAABDUAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19NO5S/c25-23(29-17-9-2-1-3-10-17)22-18-11-4-6-13-20(18)24(15-8-16-30(26,27)28)21-14-7-5-12-19(21)22/h1-7,9-14H,8,15-16H2/p+1.
What are the key properties of 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid?
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid has a molecular weight of 422.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid is sourced from PubChem (CID 154449006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).