1,1-dioxo-1λ6-thiolane-3-sulfonamide

• ChemBase ID: 113531
• Molecular Formular: C4H9NO4S2
• Molecular Mass: 199.24856
• Monoisotopic Mass: 198.99729977
• SMILES: S(=O)(=O)(C1CS(=O)(=O)CC1)N
• Canonical SMILES: O=S1(=O)CCC(C1)S(=O)(=O)N
• InChI: InChI=1S/C4H9NO4S2/c5-11(8,9)4-1-2-10(6,7)3-4/h4H,1-3H2,(H2,5,8,9)
• InChIKey: BVMJOOFLVVQAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolane-3-sulfonamide
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolane-3-sulfonamide
• Synonyms: Tetrahydrothiophene-3-sulfonamide 1,1-dioxide

Database IDs

• CAS Number: 17115-48-9
• MDL Number: MFCD00154901
• PubChem SID: 162098981
• PubChem CID: 2729233

CALCULATED PROPERTIES

• Acid pKa: 10.154093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.450796
• LogD (pH = 7.4): -2.4514647
• Log P: -2.4507875
• Molar Refractivity: 38.8655 cm^3
• Polarizability: 17.100746 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Partition Coefficient: -1.949
• Hydrophobicity(logP): -2.536

Product Information

• Purity: 95%; 95+%