(3,5-dimethanesulfonylphenyl)methanamine hydrochloride

• ChemBase ID: 29697
• Molecular Formular: C9H14ClNO4S2
• Molecular Mass: 299.79476
• Monoisotopic Mass: 299.00527761
• SMILES: NCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C.Cl
• Canonical SMILES: NCc1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C.Cl
• InChI: InChI=1S/C9H13NO4S2.ClH/c1-15(11,12)8-3-7(6-10)4-9(5-8)16(2,13)14;/h3-5H,6,10H2,1-2H3;1H
• InChIKey: NNNMHPDMWLSBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethanesulfonylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (3,5-dimethanesulfonylphenyl)methanamine hydrochloride
• Synonyms: 3,5-Bis(methylsulfonyl)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD10688274
• PubChem SID: 160993004
• PubChem CID: 45598108

CALCULATED PROPERTIES

• Acid pKa: 19.36634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.658636
• LogD (pH = 7.4): -1.9677659
• Log P: -1.2203686
• Molar Refractivity: 62.5386 cm^3
• Polarizability: 25.714846 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false