5-(2-ethanesulfonamidoethyl)thiophene-2-sulfonamide

• ChemBase ID: 246146
• Molecular Formular: C8H14N2O4S3
• Molecular Mass: 298.40276
• Monoisotopic Mass: 298.01156994
• SMILES: S(=O)(=O)(c1sc(cc1)CCNS(=O)(=O)CC)N
• Canonical SMILES: CCS(=O)(=O)NCCc1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C8H14N2O4S3/c1-2-16(11,12)10-6-5-7-3-4-8(15-7)17(9,13)14/h3-4,10H,2,5-6H2,1H3,(H2,9,13,14)
• InChIKey: ZULWJLOZZQTASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133732
• PubChem SID: 164302056
• PubChem CID: 43134135

CALCULATED PROPERTIES

• Acid pKa: 8.81416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.10472044
• LogD (pH = 7.4): -0.119051754
• Log P: -0.10453384
• Molar Refractivity: 65.5217 cm^3
• Polarizability: 27.169083 Å^3
• Polar Surface Area: 106.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): -0.205

Product Information

• Purity: 95%