2,3,5,6-tetramethylbenzene-1-sulfinic acid

• ChemBase ID: 241952
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: c1(S(=O)O)c(c(cc(c1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)S(=O)O)C
• InChI: InChI=1S/C10H14O2S/c1-6-5-7(2)9(4)10(8(6)3)13(11)12/h5H,1-4H3,(H,11,12)
• InChIKey: XCIGFRWYJNLLQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,6-tetramethylbenzene-1-sulfinic acid
• IUPAC Traditional name: 2,3,5,6-tetramethylbenzenesulfinic acid
• Synonyms: 2,3,5,6-tetramethylbenzenesulfinic acid

Database IDs

• MDL Number: MFCD06368062
• PubChem SID: 164297862
• PubChem CID: 2442988

CALCULATED PROPERTIES

• Acid pKa: 1.5136472
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.62414527
• LogD (pH = 7.4): 0.6137907
• Log P: 2.9900558
• Molar Refractivity: 57.3689 cm^3
• Polarizability: 21.413082 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.637

Product Information

• Purity: 95%