4-(4-fluorobenzoyl)benzenesulfonic acid

C13H9FO4S — CID 139945300

IUPAC4-(4-fluorobenzoyl)benzenesulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H9FO4S/c14-11-5-1-9(2-6-11)13(15)10-3-7-12(8-4-10)19(16,17)18/h1-8H,(H,16,17,18)
InChIKeyKFAKRWHXWXGKPS-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.30
Rot. Bonds3

About 4-(4-fluorobenzoyl)benzenesulfonic acid

4-(4-fluorobenzoyl)benzenesulfonic acid (PubChem CID 139945300) has the molecular formula C13H9FO4S and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)benzenesulfonic acid
PubChem CID139945300
Molecular FormulaC13H9FO4S
Molecular Weight280.28 g/mol
Exact Mass280.02
IUPAC Name4-(4-fluorobenzoyl)benzenesulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H9FO4S/c14-11-5-1-9(2-6-11)13(15)10-3-7-12(8-4-10)19(16,17)18/h1-8H,(H,16,17,18)
InChIKeyKFAKRWHXWXGKPS-UHFFFAOYSA-N
XLogP2.30
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)benzenesulfonic acid?
The IUPAC name of 4-(4-fluorobenzoyl)benzenesulfonic acid (CID 139945300) is 4-(4-fluorobenzoyl)benzenesulfonic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)benzenesulfonic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)benzenesulfonic acid is O=C(c1ccc(F)cc1)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4-fluorobenzoyl)benzenesulfonic acid?
The InChIKey is KFAKRWHXWXGKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FO4S/c14-11-5-1-9(2-6-11)13(15)10-3-7-12(8-4-10)19(16,17)18/h1-8H,(H,16,17,18).
What are the key properties of 4-(4-fluorobenzoyl)benzenesulfonic acid?
4-(4-fluorobenzoyl)benzenesulfonic acid has a molecular weight of 280.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)benzenesulfonic acid is sourced from PubChem (CID 139945300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).