(3,5-dimethylphenyl)methanesulfonic acid

• ChemBase ID: 295778
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: Cc1cc(cc(c1)CS(=O)(=O)O)C
• Canonical SMILES: Cc1cc(cc(c1)C)CS(=O)(=O)O
• InChI: InChI=1S/C9H12O3S/c1-7-3-8(2)5-9(4-7)6-13(10,11)12/h3-5H,6H2,1-2H3,(H,10,11,12)
• InChIKey: QWMCSMSBKSULFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethylphenyl)methanesulfonic acid
• IUPAC Traditional name: (3,5-dimethylphenyl)methanesulfonic acid
• Synonyms: Sodium mesitylenesulfonate hemihydrate; 2,4,6-Trimethylbenzenesulfonic acid sodium salt hemihydrate; Mesitylenesulfonic acid sodium salt hemihydrate; 磺酸荚钠半水合物

Database IDs

• CAS Number: 6148-75-0
• EC Number: 228-157-2
• MDL Number: MFCD00067712
• Beilstein Number: 5784990
• PubChem SID: 180681309
• PubChem CID: 7567769

CALCULATED PROPERTIES

• Acid pKa: -0.70138216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43320253
• LogD (pH = 7.4): -0.43326643
• Log P: 1.9431316
• Molar Refractivity: 51.3503 cm^3
• Polarizability: 20.331514 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%