2-amino-N-(oxan-2-ylmethyl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 273382
• Molecular Formular: C8H19ClN2O3S
• Molecular Mass: 258.76606
• Monoisotopic Mass: 258.08049116
• SMILES: S(=O)(=O)(NCC1OCCCC1)CCN.Cl
• Canonical SMILES: NCCS(=O)(=O)NCC1CCCCO1.Cl
• InChI: InChI=1S/C8H18N2O3S.ClH/c9-4-6-14(11,12)10-7-8-3-1-2-5-13-8;/h8,10H,1-7,9H2;1H
• InChIKey: YWWSHAJCIBYKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(oxan-2-ylmethyl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(oxan-2-ylmethyl)ethanesulfonamide hydrochloride
• Synonyms: 2-amino-N-(oxan-2-ylmethyl)ethane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD18838684
• PubChem SID: 164329292
• PubChem CID: 54592822

CALCULATED PROPERTIES

• Acid pKa: 10.003483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7796123
• LogD (pH = 7.4): -2.17393
• Log P: -1.2513541
• Molar Refractivity: 53.8929 cm^3
• Polarizability: 22.32754 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 0.053

Product Information

• Purity: 95%