(4-fluorophenyl) benzenesulfonate

C12H9FO3S — CID 23234447

IUPAC(4-fluorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C12H9FO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H
InChIKeySBTVWZHRHKBJFD-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.59
Rot. Bonds3

About (4-fluorophenyl) benzenesulfonate

(4-fluorophenyl) benzenesulfonate (PubChem CID 23234447) has the molecular formula C12H9FO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is (4-fluorophenyl) benzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) benzenesulfonate
PubChem CID23234447
Molecular FormulaC12H9FO3S
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Name(4-fluorophenyl) benzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C12H9FO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H
InChIKeySBTVWZHRHKBJFD-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluorophenyl) benzenesulfonate?
The IUPAC name of (4-fluorophenyl) benzenesulfonate (CID 23234447) is (4-fluorophenyl) benzenesulfonate.
What is the SMILES notation for (4-fluorophenyl) benzenesulfonate?
The canonical SMILES for (4-fluorophenyl) benzenesulfonate is O=S(=O)(Oc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (4-fluorophenyl) benzenesulfonate?
The InChIKey is SBTVWZHRHKBJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3S/c13-10-6-8-11(9-7-10)16-17(14,15)12-4-2-1-3-5-12/h1-9H.
What are the key properties of (4-fluorophenyl) benzenesulfonate?
(4-fluorophenyl) benzenesulfonate has a molecular weight of 252.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) benzenesulfonate is sourced from PubChem (CID 23234447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).