4-phenylbenzenesulfonic acid;pyridine

C17H15NO3S — CID 87942426

IUPAC4-phenylbenzenesulfonic acid;pyridine
SMILESO=S(=O)(O)c1ccc(-c2ccccc2)cc1.c1ccncc1
InChIInChI=1S/C12H10O3S.C5H5N/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-4-6-5-3-1/h1-9H,(H,13,14,15);1-5H
InChIKeyAFEQANCPBQEJRT-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.68
Rot. Bonds2

About 4-phenylbenzenesulfonic acid;pyridine

4-phenylbenzenesulfonic acid;pyridine (PubChem CID 87942426) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-phenylbenzenesulfonic acid;pyridine.

Molecular Properties

Compound Name4-phenylbenzenesulfonic acid;pyridine
PubChem CID87942426
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-phenylbenzenesulfonic acid;pyridine
SMILESO=S(=O)(O)c1ccc(-c2ccccc2)cc1.c1ccncc1
InChIInChI=1S/C12H10O3S.C5H5N/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-4-6-5-3-1/h1-9H,(H,13,14,15);1-5H
InChIKeyAFEQANCPBQEJRT-UHFFFAOYSA-N
XLogP3.68
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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;pyridine?
The IUPAC name of 4-phenylbenzenesulfonic acid;pyridine (CID 87942426) is 4-phenylbenzenesulfonic acid;pyridine.
What is the SMILES notation for 4-phenylbenzenesulfonic acid;pyridine?
The canonical SMILES for 4-phenylbenzenesulfonic acid;pyridine is O=S(=O)(O)c1ccc(-c2ccccc2)cc1.c1ccncc1.
What is the InChIKey of 4-phenylbenzenesulfonic acid;pyridine?
The InChIKey is AFEQANCPBQEJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S.C5H5N/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-2-4-6-5-3-1/h1-9H,(H,13,14,15);1-5H.
What are the key properties of 4-phenylbenzenesulfonic acid;pyridine?
4-phenylbenzenesulfonic acid;pyridine has a molecular weight of 313.38 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbenzenesulfonic acid;pyridine is sourced from PubChem (CID 87942426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).