4-methanesulfonylbenzene-1,2-diamine

• ChemBase ID: 90592
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)C
• Canonical SMILES: Nc1ccc(cc1N)S(=O)(=O)C
• InChI: InChI=1S/C7H10N2O2S/c1-12(10,11)5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
• InChIKey: XWUNCRCMUXPZDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylbenzene-1,2-diamine
• IUPAC Traditional name: 4-methanesulfonylbenzene-1,2-diamine
• Synonyms: 1,2-Diamino-4-(methylsulphonyl)benzene; 3,4-Diaminophenyl methyl sulphone; 4-(Methylsulphonyl)phenylene-1,2-diamine; 4-(Methylsulphonyl)benzene-1,2-diamine; 4-(Methylsulfonyl)benzene-1,2-diamine; 4-methanesulfonylbenzene-1,2-diamine

Database IDs

• CAS Number: 21731-57-7
• MDL Number: MFCD00720917
• PubChem SID: 162077385
• PubChem CID: 6951418

CALCULATED PROPERTIES

• Acid pKa: 19.755398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84459466
• LogD (pH = 7.4): -0.8443013
• Log P: -0.8442975
• Molar Refractivity: 49.4624 cm^3
• Polarizability: 18.61751 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.643

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%; 95+%