3-amino-2,4-dimethylbenzene-1-sulfonic acid

• ChemBase ID: 284846
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1c(c(c(cc1)C)N)C)O
• Canonical SMILES: Cc1ccc(c(c1N)C)S(=O)(=O)O
• InChI: InChI=1S/C8H11NO3S/c1-5-3-4-7(13(10,11)12)6(2)8(5)9/h3-4H,9H2,1-2H3,(H,10,11,12)
• InChIKey: QKBMSKICTFUJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4-dimethylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-2,4-dimethylbenzenesulfonic acid
• Synonyms: 3-amino-2,4-dimethylbenzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD21602463
• PubChem SID: 180670377
• PubChem CID: 12474333

CALCULATED PROPERTIES

• Acid pKa: -2.8820066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.81322896
• LogD (pH = 7.4): -1.0209057
• Log P: 1.1298649
• Molar Refractivity: 51.4633 cm^3
• Polarizability: 19.626442 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.974

Product Information

• Purity: 95%