4-amino-3-hydroxy-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 286927
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: O=S(=O)(c1ccc(N)c(O)c1)N(C)C
• Canonical SMILES: Nc1ccc(cc1O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H12N2O3S/c1-10(2)14(12,13)6-3-4-7(9)8(11)5-6/h3-5,11H,9H2,1-2H3
• InChIKey: KYGLTUZWWALEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-hydroxy-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-Amino-3-hydroxy-N,N-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 41608-75-7
• PubChem SID: 180672458
• PubChem CID: 3016287

CALCULATED PROPERTIES

• Acid pKa: 9.137758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10642821
• LogD (pH = 7.4): -0.11369933
• Log P: -0.10586256
• Molar Refractivity: 54.6906 cm^3
• Polarizability: 21.092321 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%