2-[(benzenesulfinyl)methyl]benzoic acid

• ChemBase ID: 101868
• Molecular Formular: C14H12O3S
• Molecular Mass: 260.30828
• Monoisotopic Mass: 260.05071524
• SMILES: S(=O)(Cc1c(C(=O)O)cccc1)c1ccccc1
• Canonical SMILES: O=S(c1ccccc1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C14H12O3S/c15-14(16)13-9-5-4-6-11(13)10-18(17)12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
• InChIKey: NNURJXUOUNBQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(benzenesulfinyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(benzenesulfinyl)methyl]benzoic acid
• Synonyms: 2-[(phenylsulfinyl)methyl]benzoic acid

Database IDs

• CAS Number: 25562-83-8
• MDL Number: MFCD00099129
• PubChem SID: 162087999
• PubChem CID: 2824907

CALCULATED PROPERTIES

• Acid pKa: 3.858162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5948612
• LogD (pH = 7.4): -0.9937978
• Log P: 2.2409058
• Molar Refractivity: 72.2606 cm^3
• Polarizability: 27.680273 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%