2-hydroxy-5-methanesulfonylbenzoic acid

• ChemBase ID: 814415
• Molecular Formular: C8H8O5S
• Molecular Mass: 216.21112
• Monoisotopic Mass: 216.00924436
• SMILES: c1(C(=O)O)c(ccc(c1)S(=O)(=O)C)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)S(=O)(=O)C
• InChI: InChI=1S/C8H8O5S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
• InChIKey: QOSVPLTVKMHNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2-hydroxy-5-methanesulfonylbenzoic acid
• Synonyms: 2-hydroxy-5-(methylsulfonyl)benzoic acid

Database IDs

• CAS Number: 68029-77-6

CALCULATED PROPERTIES

• Acid pKa: 2.4648592
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0972648
• LogD (pH = 7.4): -2.6958563
• Log P: 0.81757194
• Molar Refractivity: 49.2987 cm^3
• Polarizability: 19.396366 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%