potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

C19H11FKNO5S — CID 71481253

IUPACpotassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESO=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(F)cc1.[K+]
InChIInChI=1S/C19H12FNO5S.K/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23;/h1-9H,10H2,(H,24,25,26);/q;+1/p-1
InChIKeyPEJWOABPFDBKRQ-UHFFFAOYSA-M
MW423.46 g/mol
LogP-0.32
Rot. Bonds3

About potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate

potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (PubChem CID 71481253) has the molecular formula C19H11FKNO5S and a molecular weight of 423.46 g/mol. Its IUPAC name is potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.

Molecular Properties

Compound Namepotassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
PubChem CID71481253
Molecular FormulaC19H11FKNO5S
Molecular Weight423.46 g/mol
Exact Mass423.00
IUPAC Namepotassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
SMILESO=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(F)cc1.[K+]
InChIInChI=1S/C19H12FNO5S.K/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23;/h1-9H,10H2,(H,24,25,26);/q;+1/p-1
InChIKeyPEJWOABPFDBKRQ-UHFFFAOYSA-M
XLogP-0.32
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The IUPAC name of potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate (CID 71481253) is potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate.
What is the SMILES notation for potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The canonical SMILES for potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is O=C1c2cccc3cc(S(=O)(=O)[O-])cc(c23)C(=O)N1Cc1ccc(F)cc1.[K+].
What is the InChIKey of potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
The InChIKey is PEJWOABPFDBKRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12FNO5S.K/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23;/h1-9H,10H2,(H,24,25,26);/q;+1/p-1.
What are the key properties of potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate?
potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate has a molecular weight of 423.46 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(4-fluorophenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate is sourced from PubChem (CID 71481253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).