4-aminophenyl 3-amino-4-chlorobenzene-1-sulfonate

• ChemBase ID: 229592
• Molecular Formular: C12H11ClN2O3S
• Molecular Mass: 298.74534
• Monoisotopic Mass: 298.0178909
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Oc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H11ClN2O3S/c13-11-6-5-10(7-12(11)15)19(16,17)18-9-3-1-8(14)2-4-9/h1-7H,14-15H2
• InChIKey: COMDKLMEFBOYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminophenyl 3-amino-4-chlorobenzene-1-sulfonate
• IUPAC Traditional name: 4-aminophenyl 3-amino-4-chlorobenzenesulfonate
• Synonyms: 3-Amino-4-chloro-benzenesulfonic acid 4-amino-phenyl ester

Database IDs

• CAS Number: 64910-68-5
• MDL Number: MFCD00429576
• PubChem SID: 164285502
• PubChem CID: 1653057

CALCULATED PROPERTIES

• Acid pKa: 18.824965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1348708
• LogD (pH = 7.4): 2.136247
• Log P: 2.1362646
• Molar Refractivity: 75.146 cm^3
• Polarizability: 28.938908 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.247

Product Information

• Purity: 95%