4-(ethanesulfonyl)-1-N,1-N-dimethylbenzene-1,3-diamine

• ChemBase ID: 49037
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1c(cc(N(C)C)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N(C)C
• InChI: InChI=1S/C10H16N2O2S/c1-4-15(13,14)10-6-5-8(12(2)3)7-9(10)11/h5-7H,4,11H2,1-3H3
• InChIKey: VLUQKYVJLARQAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1-N,1-N-dimethylbenzene-1,3-diamine
• IUPAC Traditional name: 4-(ethanesulfonyl)-1-N,1-N-dimethylbenzene-1,3-diamine
• Synonyms: 4-(Ethylsulfonyl)-N1,N1-dimethyl-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562260
• PubChem SID: 162053800
• PubChem CID: 56831951

CALCULATED PROPERTIES

• Acid pKa: 17.800459
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6011159
• LogD (pH = 7.4): 0.60166246
• Log P: 0.60166943
• Molar Refractivity: 63.8562 cm^3
• Polarizability: 24.120155 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false