3-amino-4-ethylbenzene-1-sulfonic acid

• ChemBase ID: 248409
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(c1cc(c(cc1)CC)N)O
• Canonical SMILES: CCc1ccc(cc1N)S(=O)(=O)O
• InChI: InChI=1S/C8H11NO3S/c1-2-6-3-4-7(5-8(6)9)13(10,11)12/h3-5H,2,9H2,1H3,(H,10,11,12)
• InChIKey: CORQIZCSHKRWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethylbenzene-1-sulfonic acid
• IUPAC Traditional name: 3-amino-4-ethylbenzenesulfonic acid
• Synonyms: 3-amino-4-ethylbenzene-1-sulfonic acid

Database IDs

• PubChem SID: 164304319
• PubChem CID: 77278

CALCULATED PROPERTIES

• Acid pKa: -3.0922813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.89109933
• LogD (pH = 7.4): -1.0899414
• Log P: 1.0612108
• Molar Refractivity: 51.0231 cm^3
• Polarizability: 19.697138 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -0.894

Product Information

• Purity: 95%