3-(diphenylphosphanyl)benzene-1-sulfonic acid

• ChemBase ID: 243980
• Molecular Formular: C18H15O3PS
• Molecular Mass: 342.348661
• Monoisotopic Mass: 342.04795197
• SMILES: S(=O)(=O)(c1cc(P(c2ccccc2)c2ccccc2)ccc1)O
• Canonical SMILES: OS(=O)(=O)c1cccc(c1)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H15O3PS/c19-23(20,21)18-13-7-12-17(14-18)22(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14H,(H,19,20,21)
• InChIKey: ITPOKAFWZBFZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylphosphanyl)benzene-1-sulfonic acid
• IUPAC Traditional name: 3-(diphenylphosphanyl)benzenesulfonic acid
• Synonyms: 3-(diphenylphosphanyl)benzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD06409941
• PubChem SID: 164299890
• PubChem CID: 195868

CALCULATED PROPERTIES

• Acid pKa: -1.5054959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6446078
• LogD (pH = 7.4): 1.6446002
• Log P: 3.9084
• Molar Refractivity: 92.2454 cm^3
• Polarizability: 36.790657 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%