4-methanesulfinylbenzoic acid

• ChemBase ID: 245987
• Molecular Formular: C8H8O3S
• Molecular Mass: 184.21232
• Monoisotopic Mass: 184.01941512
• SMILES: S(=O)(c1ccc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)C
• InChI: InChI=1S/C8H8O3S/c1-12(11)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: DTKRTQFUPNGBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfinylbenzoic acid
• IUPAC Traditional name: 4-methanesulfinylbenzoic acid
• Synonyms: 4-(methylsulfinyl)benzoic acid

Database IDs

• CAS Number: 33963-58-5
• MDL Number: MFCD06655321
• PubChem SID: 164301897
• PubChem CID: 4961892

CALCULATED PROPERTIES

• Acid pKa: 3.8583212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2816474
• LogD (pH = 7.4): -2.8703816
• Log P: 0.36424336
• Molar Refractivity: 47.6758 cm^3
• Polarizability: 18.124859 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 0.681

Product Information

• Purity: 95%