2-amino-4-(3-amino-4-hydroxybenzenesulfonyl)phenol

• ChemBase ID: 35123
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)c1cc(c(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1N)S(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2
• InChIKey: KECOIASOKMSRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-amino-4-hydroxybenzenesulfonyl)phenol
• IUPAC Traditional name: 2-amino-4-(3-amino-4-hydroxybenzenesulfonyl)phenol
• Synonyms: 2-Amino-4-[(3-amino-4-hydroxyphenyl)-sulfonyl]phenol

Database IDs

• CAS Number: 7545-50-8
• MDL Number: MFCD00025181
• PubChem SID: 160998430
• PubChem CID: 82047

CALCULATED PROPERTIES

• Acid pKa: 8.211492
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6614238
• LogD (pH = 7.4): 0.59892035
• Log P: 0.6630979
• Molar Refractivity: 72.9528 cm^3
• Polarizability: 27.917204 Å^3
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false