2,5-dimethylbenzene-1-sulfonic acid dihydrate

• ChemBase ID: 85769
• Molecular Formular: C8H14O5S
• Molecular Mass: 222.25876
• Monoisotopic Mass: 222.05619455
• SMILES: S(=O)(=O)(c1cc(ccc1C)C)O.O.O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)O)C.O.O
• InChI: InChI=1S/C8H10O3S.2H2O/c1-6-3-4-7(2)8(5-6)12(9,10)11;;/h3-5H,1-2H3,(H,9,10,11);2*1H2
• InChIKey: JTZNHHUWLGOSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-sulfonic acid dihydrate
• IUPAC Traditional name: 2,5-dimethylbenzenesulfonic acid dihydrate
• Synonyms: 2,5-dimethylbenzene-1-sulphonic acid dihydrate

Database IDs

• CAS Number: 66905-17-7
• MDL Number: MFCD00151010
• PubChem SID: 162072885
• PubChem CID: 2735021

CALCULATED PROPERTIES

• Acid pKa: -1.9395026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19539975
• LogD (pH = 7.4): -0.19540344
• Log P: 2.1809952
• Molar Refractivity: 46.7629 cm^3
• Polarizability: 18.463673 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true