2-(diphenylphosphanylmethyl)benzenesulfonic acid

C19H17O3PS — CID 59163444

IUPAC2-(diphenylphosphanylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17O3PS/c20-24(21,22)19-14-8-7-9-16(19)15-23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,15H2,(H,20,21,22)
InChIKeySSIFUPKDGWAJCF-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.57
Rot. Bonds5

About 2-(diphenylphosphanylmethyl)benzenesulfonic acid

2-(diphenylphosphanylmethyl)benzenesulfonic acid (PubChem CID 59163444) has the molecular formula C19H17O3PS and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-(diphenylphosphanylmethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-(diphenylphosphanylmethyl)benzenesulfonic acid
PubChem CID59163444
Molecular FormulaC19H17O3PS
Molecular Weight356.38 g/mol
Exact Mass356.06
IUPAC Name2-(diphenylphosphanylmethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H17O3PS/c20-24(21,22)19-14-8-7-9-16(19)15-23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,15H2,(H,20,21,22)
InChIKeySSIFUPKDGWAJCF-UHFFFAOYSA-N
XLogP3.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(diphenylphosphanylmethyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(diphenylphosphanylmethyl)benzenesulfonic acid?
The IUPAC name of 2-(diphenylphosphanylmethyl)benzenesulfonic acid (CID 59163444) is 2-(diphenylphosphanylmethyl)benzenesulfonic acid.
What is the SMILES notation for 2-(diphenylphosphanylmethyl)benzenesulfonic acid?
The canonical SMILES for 2-(diphenylphosphanylmethyl)benzenesulfonic acid is O=S(=O)(O)c1ccccc1CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(diphenylphosphanylmethyl)benzenesulfonic acid?
The InChIKey is SSIFUPKDGWAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O3PS/c20-24(21,22)19-14-8-7-9-16(19)15-23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14H,15H2,(H,20,21,22).
What are the key properties of 2-(diphenylphosphanylmethyl)benzenesulfonic acid?
2-(diphenylphosphanylmethyl)benzenesulfonic acid has a molecular weight of 356.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenylphosphanylmethyl)benzenesulfonic acid is sourced from PubChem (CID 59163444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).