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

• ChemBase ID: 49039
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(c1c(cc(N(CC)CC)cc1)N)CC
• Canonical SMILES: CCN(c1ccc(c(c1)N)S(=O)(=O)CC)CC
• InChI: InChI=1S/C12H20N2O2S/c1-4-14(5-2)10-7-8-12(11(13)9-10)17(15,16)6-3/h7-9H,4-6,13H2,1-3H3
• InChIKey: HOMYNQMNPROKSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethanesulfonyl)-1-N,1-N-diethylbenzene-1,3-diamine
• IUPAC Traditional name: 4-(ethanesulfonyl)-1-N,1-N-diethylbenzene-1,3-diamine
• Synonyms: N1,N1-Diethyl-4-(ethylsulfonyl)-1,3-benzenediamine

Database IDs

• MDL Number: MFCD13562262
• PubChem SID: 162053802
• PubChem CID: 56831952

CALCULATED PROPERTIES

• Acid pKa: 17.788246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.311596
• LogD (pH = 7.4): 1.3152387
• Log P: 1.3152853
• Molar Refractivity: 73.3534 cm^3
• Polarizability: 27.795782 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false