2-amino-3,5-dimethylbenzene-1-sulfonic acid

• ChemBase ID: 293801
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: O=S(=O)(c1cc(C)cc(C)c1N)O
• Canonical SMILES: Cc1cc(C)c(c(c1)S(=O)(=O)O)N
• InChI: InChI=1S/C8H11NO3S/c1-5-3-6(2)8(9)7(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
• InChIKey: CFCXQQUQLZIZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5-dimethylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-3,5-dimethylbenzenesulfonic acid
• Synonyms: 2-Amino-3,5-dimethylbenzenesulfonic acid

Database IDs

• CAS Number: 88-22-2
• MDL Number: MFCD00035770
• PubChem SID: 180679332
• PubChem CID: 66608

CALCULATED PROPERTIES

• Acid pKa: -3.3184888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.95146763
• LogD (pH = 7.4): -1.0233306
• Log P: 1.1294807
• Molar Refractivity: 51.4633 cm^3
• Polarizability: 19.625774 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%