3-(4-hydroxybenzenesulfinyl)-2,2-dimethylpropanoic acid

• ChemBase ID: 44781
• Molecular Formular: C11H14O4S
• Molecular Mass: 242.29146
• Monoisotopic Mass: 242.06127993
• SMILES: C(C(=O)O)(CS(=O)c1ccc(cc1)O)(C)C
• Canonical SMILES: Oc1ccc(cc1)S(=O)CC(C(=O)O)(C)C
• InChI: InChI=1S/C11H14O4S/c1-11(2,10(13)14)7-16(15)9-5-3-8(12)4-6-9/h3-6,12H,7H2,1-2H3,(H,13,14)
• InChIKey: LMCJCLABELTAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxybenzenesulfinyl)-2,2-dimethylpropanoic acid
• IUPAC Traditional name: 3-(4-hydroxybenzenesulfinyl)-2,2-dimethylpropanoic acid
• Synonyms: 3-[(4-Hydroxyphenyl)sulfinyl]-2,2-dimethylpropanoic acid; 3-[(4-Hydroxyphenyl)sulphinyl]-2,2-dimethylpropanoic acid

Database IDs

• MDL Number: MFCD09864839
• PubChem SID: 162049544
• PubChem CID: 43811213

CALCULATED PROPERTIES

• Acid pKa: 3.60654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5204185
• LogD (pH = 7.4): -2.0208986
• Log P: 1.3692809
• Molar Refractivity: 62.2322 cm^3
• Polarizability: 24.289825 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%