4-(propane-2-sulfinyl)benzoic acid

• ChemBase ID: 278750
• Molecular Formular: C10H12O3S
• Molecular Mass: 212.26548
• Monoisotopic Mass: 212.05071524
• SMILES: S(=O)(c1ccc(C(=O)O)cc1)C(C)C
• Canonical SMILES: CC(S(=O)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H12O3S/c1-7(2)14(13)9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: RKAJHDSVSASBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propane-2-sulfinyl)benzoic acid
• IUPAC Traditional name: 4-(propane-2-sulfinyl)benzoic acid
• Synonyms: 4-(propane-2-sulfinyl)benzoic acid

Database IDs

• MDL Number: MFCD12771279
• PubChem SID: 164334660
• PubChem CID: 53536970

CALCULATED PROPERTIES

• Acid pKa: 3.8496935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21221185
• LogD (pH = 7.4): -1.7968496
• Log P: 1.4420048
• Molar Refractivity: 56.7876 cm^3
• Polarizability: 21.789629 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%