4-(3,4-diaminobenzenesulfonyl)benzene-1,2-diamine

• ChemBase ID: 34777
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)c1cc(c(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C12H14N4O2S/c13-9-3-1-7(5-11(9)15)19(17,18)8-2-4-10(14)12(16)6-8/h1-6H,13-16H2
• InChIKey: JKETWUADWJKEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-diaminobenzenesulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-(3,4-diaminobenzenesulfonyl)benzene-1,2-diamine
• Synonyms: 2-Amino-4-[(3,4-diaminophenyl)sulfonyl]phenylamine

Database IDs

• CAS Number: 13224-79-8
• MDL Number: MFCD00437381
• PubChem SID: 160998084
• PubChem CID: 257659

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3883174
• LogD (pH = 7.4): -0.3876321
• Log P: -0.38762337
• Molar Refractivity: 78.3918 cm^3
• Polarizability: 28.957195 Å^3
• Polar Surface Area: 138.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false