4-phenylbenzenesulfonic acid

C12H10O3S — CID 16673

IUPAC4-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
InChIKeyXDTYUYVIGLIFCW-UHFFFAOYSA-N
MW234.28 g/mol
LogP2.60
Rot. Bonds2

About 4-phenylbenzenesulfonic acid

4-phenylbenzenesulfonic acid (PubChem CID 16673) has the molecular formula C12H10O3S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-phenylbenzenesulfonic acid.

Molecular Properties

Compound Name4-phenylbenzenesulfonic acid
PubChem CID16673
Molecular FormulaC12H10O3S
Molecular Weight234.28 g/mol
Exact Mass234.04
IUPAC Name4-phenylbenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
InChIKeyXDTYUYVIGLIFCW-UHFFFAOYSA-N
XLogP2.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 52.60
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 4-phenylbenzenesulfonic acid?
The IUPAC name of 4-phenylbenzenesulfonic acid (CID 16673) is 4-phenylbenzenesulfonic acid.
What is the SMILES notation for 4-phenylbenzenesulfonic acid?
The canonical SMILES for 4-phenylbenzenesulfonic acid is O=S(=O)(O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-phenylbenzenesulfonic acid?
The InChIKey is XDTYUYVIGLIFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15).
What are the key properties of 4-phenylbenzenesulfonic acid?
4-phenylbenzenesulfonic acid has a molecular weight of 234.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbenzenesulfonic acid is sourced from PubChem (CID 16673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).