4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid

C19H13FO5S — CID 9117491

IUPAC4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C19H13FO5S/c20-17-3-1-2-4-18(17)26(23,24)25-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19(21)22/h1-12H,(H,21,22)
InChIKeyZABKSKVXPBTHFF-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.96
Rot. Bonds5

About 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid

4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid (PubChem CID 9117491) has the molecular formula C19H13FO5S and a molecular weight of 372.37 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid
PubChem CID9117491
Molecular FormulaC19H13FO5S
Molecular Weight372.37 g/mol
Exact Mass372.05
IUPAC Name4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1
InChIInChI=1S/C19H13FO5S/c20-17-3-1-2-4-18(17)26(23,24)25-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19(21)22/h1-12H,(H,21,22)
InChIKeyZABKSKVXPBTHFF-UHFFFAOYSA-N
XLogP3.96
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid?
The IUPAC name of 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid (CID 9117491) is 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)cc1.
What is the InChIKey of 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid?
The InChIKey is ZABKSKVXPBTHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FO5S/c20-17-3-1-2-4-18(17)26(23,24)25-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19(21)22/h1-12H,(H,21,22).
What are the key properties of 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid?
4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid has a molecular weight of 372.37 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)sulfonyloxyphenyl]benzoic acid is sourced from PubChem (CID 9117491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).