4-methylbenzene-1-sulfonic acid sodium

• ChemBase ID: 107088
• Molecular Formular: C7H8NaO3S
• Molecular Mass: 195.19139
• Monoisotopic Mass: 195.0091844
• SMILES: [Na].Cc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10)
• InChIKey: CUYTYLVEYFUAAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid sodium
• IUPAC Traditional name: para-toluene sulfonate potassium
• Synonyms: SODIUM p-TOLUENESULFONATE

Database IDs

• CAS Number: 657-84-1
• PubChem SID: 162093402
• PubChem CID: 24195884

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

• RTECS: XT7350000

DETAILS

MP Biomedicals - 05202503

MP Biomedicals Rare Chemical collection