2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid

C14H9FO6S — CID 87128427

IUPAC2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid
SMILESO=C(OC(=O)c1ccc(F)cc1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H9FO6S/c15-10-6-7-11(12(8-10)22(18,19)20)14(17)21-13(16)9-4-2-1-3-5-9/h1-8H,(H,18,19,20)
InChIKeyDKHJYJYTSUUQRK-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.07
Rot. Bonds3

About 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid

2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid (PubChem CID 87128427) has the molecular formula C14H9FO6S and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid
PubChem CID87128427
Molecular FormulaC14H9FO6S
Molecular Weight324.29 g/mol
Exact Mass324.01
IUPAC Name2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid
SMILESO=C(OC(=O)c1ccc(F)cc1S(=O)(=O)O)c1ccccc1
InChIInChI=1S/C14H9FO6S/c15-10-6-7-11(12(8-10)22(18,19)20)14(17)21-13(16)9-4-2-1-3-5-9/h1-8H,(H,18,19,20)
InChIKeyDKHJYJYTSUUQRK-UHFFFAOYSA-N
XLogP2.07
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid?
The IUPAC name of 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid (CID 87128427) is 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid.
What is the SMILES notation for 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid?
The canonical SMILES for 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid is O=C(OC(=O)c1ccc(F)cc1S(=O)(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid?
The InChIKey is DKHJYJYTSUUQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FO6S/c15-10-6-7-11(12(8-10)22(18,19)20)14(17)21-13(16)9-4-2-1-3-5-9/h1-8H,(H,18,19,20).
What are the key properties of 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid?
2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid has a molecular weight of 324.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxycarbonyl-5-fluorobenzenesulfonic acid is sourced from PubChem (CID 87128427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).