3-amino-4-methylbenzene-1-sulfonic acid

• ChemBase ID: 284845
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)N)O
• Canonical SMILES: Cc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C7H9NO3S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: DTNODBHGOLWROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-4-methylbenzenesulfonic acid
• Synonyms: 3-amino-4-methylbenzene-1-sulfonic acid

Database IDs

• MDL Number: MFCD00025204
• PubChem SID: 180670376
• PubChem CID: 69246

CALCULATED PROPERTIES

• Acid pKa: -3.224982
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3237671
• LogD (pH = 7.4): -1.5342679
• Log P: 0.6167553
• Molar Refractivity: 46.4221 cm^3
• Polarizability: 17.871975 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.423

Product Information

• Purity: 95%