4-methylbenzene-1-sulfonic acid

• ChemBase ID: 2822
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
• InChIKey: JOXIMZWYDAKGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: para-toluene sulfonate; toluenesulfonic acid
• Synonyms: Para-Toluene Sulfonate; 4-methylbenzenesulfonic acid; Tosylic acid; tosic acid; PTSA; P-Toluenesulfonic acid

Database IDs

• CAS Number: 104-15-4
• MDL Number: MFCD00064387; MFCD00142137
• PubChem SID: 160966270; 46507671
• PubChem CID: 6101
• CHEBI ID: 27849
• CHEMBL: 541253
• Chemspider ID: 5876
• DrugBank ID: DB03120
• KEGG ID: C06677
• Wikipedia Title: P-Toluenesulfonic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.88
• LOG S: -1.87
• Solubility (Water): 2.30e+00 g/l

PROPERTIES

Physical Property

• Solubility: 67 g/100 mL in water
• Apperance: colorless (white) solid
• Melting Point: 101 - 103°C; 38 °C, 311 K (anhydrous) ; 103-106 °C, 376-379 K (monohydrate)
• Boiling Point: 140°C (at 20 mmHg)
• Density: 1.24 g/cm^3
• Hydrophobicity(logP): -0.146
• pKa: -2.8 (water),; 8.5 (acetonitrile)

Safety Information

• Risk Statements: R36/37/38
• Safety Statements: S26
• Main Hazard: skin irritant

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

DrugBank - DB03120

Drug information: experimental