7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid

C20H21NO6S — CID 87872408

IUPAC7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1c2ccccc2c(=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C20H21NO6S/c22-19(23)9-3-1-2-6-12-21-17-8-5-4-7-15(17)20(24)16-13-14(28(25,26)27)10-11-18(16)21/h4-5,7-8,10-11,13H,1-3,6,9,12H2,(H,22,23)(H,25,26,27)
InChIKeyAEJRYLFPDVTLTP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.44
Rot. Bonds8

About 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid

7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid (PubChem CID 87872408) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid.

Molecular Properties

Compound Name7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid
PubChem CID87872408
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid
SMILESO=C(O)CCCCCCn1c2ccccc2c(=O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C20H21NO6S/c22-19(23)9-3-1-2-6-12-21-17-8-5-4-7-15(17)20(24)16-13-14(28(25,26)27)10-11-18(16)21/h4-5,7-8,10-11,13H,1-3,6,9,12H2,(H,22,23)(H,25,26,27)
InChIKeyAEJRYLFPDVTLTP-UHFFFAOYSA-N
XLogP3.44
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid?
The IUPAC name of 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid (CID 87872408) is 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid.
What is the SMILES notation for 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid?
The canonical SMILES for 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid is O=C(O)CCCCCCn1c2ccccc2c(=O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid?
The InChIKey is AEJRYLFPDVTLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c22-19(23)9-3-1-2-6-12-21-17-8-5-4-7-15(17)20(24)16-13-14(28(25,26)27)10-11-18(16)21/h4-5,7-8,10-11,13H,1-3,6,9,12H2,(H,22,23)(H,25,26,27).
What are the key properties of 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid?
7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid has a molecular weight of 403.46 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid is sourced from PubChem (CID 87872408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).