7-(methanesulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 284765
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: S(=O)(=O)(Cc1c(cc2c(c1)OCCO2)N)C
• Canonical SMILES: Nc1cc2OCCOc2cc1CS(=O)(=O)C
• InChI: InChI=1S/C10H13NO4S/c1-16(12,13)6-7-4-9-10(5-8(7)11)15-3-2-14-9/h4-5H,2-3,6,11H2,1H3
• InChIKey: ZGCANGHQBICBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(methanesulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-(methanesulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-(methanesulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine

Database IDs

• MDL Number: MFCD12823742
• PubChem SID: 180670296
• PubChem CID: 56828276

CALCULATED PROPERTIES

• Acid pKa: 18.724504
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7455469
• LogD (pH = 7.4): -0.7401718
• Log P: -0.7401028
• Molar Refractivity: 60.7204 cm^3
• Polarizability: 23.700502 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.973

Product Information

• Purity: 95%