4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid

C17H11FO4S — CID 139945356

IUPAC4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C17H11FO4S/c18-12-7-5-11(6-8-12)17(19)15-9-10-16(23(20,21)22)14-4-2-1-3-13(14)15/h1-10H,(H,20,21,22)
InChIKeyXMCYNYZTJIJUEA-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.46
Rot. Bonds3

About 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid

4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid (PubChem CID 139945356) has the molecular formula C17H11FO4S and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid
PubChem CID139945356
Molecular FormulaC17H11FO4S
Molecular Weight330.34 g/mol
Exact Mass330.04
IUPAC Name4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid
SMILESO=C(c1ccc(F)cc1)c1ccc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C17H11FO4S/c18-12-7-5-11(6-8-12)17(19)15-9-10-16(23(20,21)22)14-4-2-1-3-13(14)15/h1-10H,(H,20,21,22)
InChIKeyXMCYNYZTJIJUEA-UHFFFAOYSA-N
XLogP3.46
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.46
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)naphthalene-1-sulfonic acid?
The IUPAC name of 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid (CID 139945356) is 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid is O=C(c1ccc(F)cc1)c1ccc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid?
The InChIKey is XMCYNYZTJIJUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FO4S/c18-12-7-5-11(6-8-12)17(19)15-9-10-16(23(20,21)22)14-4-2-1-3-13(14)15/h1-10H,(H,20,21,22).
What are the key properties of 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid?
4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid has a molecular weight of 330.34 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 139945356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).