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

• ChemBase ID: 284847
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1c(c(cc(c1)C)N)C)O
• Canonical SMILES: Cc1cc(N)c(c(c1)S(=O)(=O)O)C
• InChI: InChI=1S/C8H11NO3S/c1-5-3-7(9)6(2)8(4-5)13(10,11)12/h3-4H,9H2,1-2H3,(H,10,11,12)
• InChIKey: NIQKJTUCOCEXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602464
• PubChem SID: 180670378
• PubChem CID: 12338306

CALCULATED PROPERTIES

• Acid pKa: -2.9684877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6510389
• LogD (pH = 7.4): -1.0168755
• Log P: 1.1301317
• Molar Refractivity: 51.4633 cm^3
• Polarizability: 19.62599 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.924

Product Information

• Purity: 95%