5-fluoro-2-phenylbenzenesulfonic acid

C12H9FO3S — CID 18324012

IUPAC5-fluoro-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(F)ccc1-c1ccccc1
InChIInChI=1S/C12H9FO3S/c13-10-6-7-11(9-4-2-1-3-5-9)12(8-10)17(14,15)16/h1-8H,(H,14,15,16)
InChIKeyDDOSDKXXBZDMRI-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.74
Rot. Bonds2

About 5-fluoro-2-phenylbenzenesulfonic acid

5-fluoro-2-phenylbenzenesulfonic acid (PubChem CID 18324012) has the molecular formula C12H9FO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is 5-fluoro-2-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name5-fluoro-2-phenylbenzenesulfonic acid
PubChem CID18324012
Molecular FormulaC12H9FO3S
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Name5-fluoro-2-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1cc(F)ccc1-c1ccccc1
InChIInChI=1S/C12H9FO3S/c13-10-6-7-11(9-4-2-1-3-5-9)12(8-10)17(14,15)16/h1-8H,(H,14,15,16)
InChIKeyDDOSDKXXBZDMRI-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-fluoro-2-phenylbenzenesulfonic acid?
The IUPAC name of 5-fluoro-2-phenylbenzenesulfonic acid (CID 18324012) is 5-fluoro-2-phenylbenzenesulfonic acid.
What is the SMILES notation for 5-fluoro-2-phenylbenzenesulfonic acid?
The canonical SMILES for 5-fluoro-2-phenylbenzenesulfonic acid is O=S(=O)(O)c1cc(F)ccc1-c1ccccc1.
What is the InChIKey of 5-fluoro-2-phenylbenzenesulfonic acid?
The InChIKey is DDOSDKXXBZDMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3S/c13-10-6-7-11(9-4-2-1-3-5-9)12(8-10)17(14,15)16/h1-8H,(H,14,15,16).
What are the key properties of 5-fluoro-2-phenylbenzenesulfonic acid?
5-fluoro-2-phenylbenzenesulfonic acid has a molecular weight of 252.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-phenylbenzenesulfonic acid is sourced from PubChem (CID 18324012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).