N-[4-(2-aminoethoxy)phenyl]-N-methanesulfonylmethanesulfonamide hydrochloride

• ChemBase ID: 246819
• Molecular Formular: C10H17ClN2O5S2
• Molecular Mass: 344.83538
• Monoisotopic Mass: 344.02674133
• SMILES: N(S(=O)(=O)C)(S(=O)(=O)C)c1ccc(cc1)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C.Cl
• InChI: InChI=1S/C10H16N2O5S2.ClH/c1-18(13,14)12(19(2,15)16)9-3-5-10(6-4-9)17-8-7-11;/h3-6H,7-8,11H2,1-2H3;1H
• InChIKey: VGOTVOQQKBYYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-aminoethoxy)phenyl]-N-methanesulfonylmethanesulfonamide hydrochloride
• IUPAC Traditional name: N-[4-(2-aminoethoxy)phenyl]-N-methanesulfonylmethanesulfonamide hydrochloride
• Synonyms: N-[4-(2-aminoethoxy)phenyl]-N-methanesulfonylmethanesulfonamide hydrochloride

Database IDs

• PubChem SID: 164302729
• PubChem CID: 71758078

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.0862207
• LogD (pH = 7.4): -2.9805827
• Log P: -1.124623
• Molar Refractivity: 70.3211 cm^3
• Polarizability: 29.483364 Å^3
• Polar Surface Area: 106.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): -0.142

Product Information

• Purity: 95%