5-(2-ethanesulfonamidoethyl)thiophene-2-sulfonyl chloride

• ChemBase ID: 245820
• Molecular Formular: C8H12ClNO4S3
• Molecular Mass: 317.83318
• Monoisotopic Mass: 316.96169855
• SMILES: S(=O)(=O)(c1sc(cc1)CCNS(=O)(=O)CC)Cl
• Canonical SMILES: CCS(=O)(=O)NCCc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H12ClNO4S3/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
• InChIKey: YTPVOISWMUEDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807601
• PubChem SID: 164301730
• PubChem CID: 24689074

CALCULATED PROPERTIES

• Acid pKa: 11.27483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2357378
• LogD (pH = 7.4): 1.2356871
• Log P: 1.2357384
• Molar Refractivity: 67.558 cm^3
• Polarizability: 27.979969 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.568

Product Information

• Purity: 95%