(5-methanesulfonylthiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 238011
• Molecular Formular: C6H10ClNO2S2
• Molecular Mass: 227.7321
• Monoisotopic Mass: 226.98414825
• SMILES: S(=O)(=O)(c1sc(cc1)CN)C.Cl
• Canonical SMILES: NCc1ccc(s1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C6H9NO2S2.ClH/c1-11(8,9)6-3-2-5(4-7)10-6;/h2-3H,4,7H2,1H3;1H
• InChIKey: XSYNOKPFUHYOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methanesulfonylthiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-methanesulfonylthiophen-2-yl)methanamine hydrochloride
• Synonyms: (5-methanesulfonylthiophen-2-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD22375323
• PubChem SID: 164293921
• PubChem CID: 71756062

CALCULATED PROPERTIES

• Acid pKa: 19.463837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.286866
• LogD (pH = 7.4): -0.5944547
• Log P: 0.018200139
• Molar Refractivity: 44.5848 cm^3
• Polarizability: 18.415167 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.706

Product Information

• Purity: 95%