5-(aminomethyl)thiophene-2-sulfonamide hydrochloride

• ChemBase ID: 255822
• Molecular Formular: C5H9ClN2O2S2
• Molecular Mass: 228.72016
• Monoisotopic Mass: 227.97939722
• SMILES: S(=O)(=O)(c1sc(cc1)CN)N.Cl
• Canonical SMILES: NCc1ccc(s1)S(=O)(=O)N.Cl
• InChI: InChI=1S/C5H8N2O2S2.ClH/c6-3-4-1-2-5(10-4)11(7,8)9;/h1-2H,3,6H2,(H2,7,8,9);1H
• InChIKey: NDTPEVJYQUHLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)thiophene-2-sulfonamide hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)thiophene-2-sulfonamide hydrochloride
• Synonyms: 5-(aminomethyl)thiophene-2-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08262010
• PubChem SID: 164311732
• PubChem CID: 16313695

CALCULATED PROPERTIES

• Acid pKa: 8.870463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5946064
• LogD (pH = 7.4): -0.9153265
• Log P: -0.5657708
• Molar Refractivity: 42.7391 cm^3
• Polarizability: 17.75479 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.868

Product Information

• Purity: 95%