3-(pyrrolidine-1-sulfonyl)-2,5-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 235331
• Molecular Formular: C8H13NO4S2
• Molecular Mass: 251.32312
• Monoisotopic Mass: 251.0285999
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)N1CCCC1
• Canonical SMILES: O=S1(=O)CC=C(C1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C8H13NO4S2/c10-14(11)6-3-8(7-14)15(12,13)9-4-1-2-5-9/h3H,1-2,4-7H2
• InChIKey: PGSLRTJDIJORBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-sulfonyl)-2,5-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-(pyrrolidine-1-sulfonyl)-2,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-(pyrrolidine-1-sulfonyl)-2,5-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD22056403
• PubChem SID: 164291241
• PubChem CID: 71755490

CALCULATED PROPERTIES

• Acid pKa: 11.863566
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.549004
• LogD (pH = 7.4): -1.5490187
• Log P: -1.5490038
• Molar Refractivity: 57.7067 cm^3
• Polarizability: 23.395811 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.02

Product Information

• Purity: 95%