1-(2-aminoethoxy)-4-methanesulfonylbenzene

• ChemBase ID: 271161
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: S(=O)(=O)(c1ccc(cc1)OCCN)C
• Canonical SMILES: NCCOc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H13NO3S/c1-14(11,12)9-4-2-8(3-5-9)13-7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: PBXVLTAMALBJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-methanesulfonylbenzene
• Synonyms: 1-(2-aminoethoxy)-4-methanesulfonylbenzene

Database IDs

• MDL Number: MFCD12066143
• PubChem SID: 164327071
• PubChem CID: 43806902

CALCULATED PROPERTIES

• Acid pKa: 19.725533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.012984
• LogD (pH = 7.4): -1.6230309
• Log P: -0.14110072
• Molar Refractivity: 54.4746 cm^3
• Polarizability: 22.20738 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%