4-(N-phenylanilino)benzenesulfonic acid

C18H15NO3S — CID 15817777

IUPAC4-(N-phenylanilino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15NO3S/c20-23(21,22)18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H,20,21,22)
InChIKeyROXTXWXONLXLLT-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.40
Rot. Bonds4

About 4-(N-phenylanilino)benzenesulfonic acid

4-(N-phenylanilino)benzenesulfonic acid (PubChem CID 15817777) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 4-(N-phenylanilino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(N-phenylanilino)benzenesulfonic acid
PubChem CID15817777
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name4-(N-phenylanilino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15NO3S/c20-23(21,22)18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H,20,21,22)
InChIKeyROXTXWXONLXLLT-UHFFFAOYSA-N
XLogP4.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.40
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-(N-phenylanilino)benzenesulfonic acid?
The IUPAC name of 4-(N-phenylanilino)benzenesulfonic acid (CID 15817777) is 4-(N-phenylanilino)benzenesulfonic acid.
What is the SMILES notation for 4-(N-phenylanilino)benzenesulfonic acid?
The canonical SMILES for 4-(N-phenylanilino)benzenesulfonic acid is O=S(=O)(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-(N-phenylanilino)benzenesulfonic acid?
The InChIKey is ROXTXWXONLXLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-23(21,22)18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H,(H,20,21,22).
What are the key properties of 4-(N-phenylanilino)benzenesulfonic acid?
4-(N-phenylanilino)benzenesulfonic acid has a molecular weight of 325.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-phenylanilino)benzenesulfonic acid is sourced from PubChem (CID 15817777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).