4-(ethanesulfonyl)-1-N-methylbenzene-1,2-diamine

• ChemBase ID: 289096
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: Nc1cc(S(=O)(=O)CC)ccc1NC
• Canonical SMILES: CNc1ccc(cc1N)S(=O)(=O)CC
• InChI: InChI=1S/C9H14N2O2S/c1-3-14(12,13)7-4-5-9(11-2)8(10)6-7/h4-6,11H,3,10H2,1-2H3
• InChIKey: PUDJLGMEUVHMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1-N-methylbenzene-1,2-diamine
• IUPAC Traditional name: 4-(ethanesulfonyl)-1-N-methylbenzene-1,2-diamine
• Synonyms: 4-(Ethylsulfonyl)-N1-methylbenzene-1,2-diamine

Database IDs

• CAS Number: 68502-19-2
• MDL Number: MFCD19441116
• PubChem SID: 180674627
• PubChem CID: 57352659

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03474841
• LogD (pH = 7.4): -0.03361082
• Log P: -0.033596296
• Molar Refractivity: 59.6214 cm^3
• Polarizability: 22.283384 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%