3-chloro-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 113523
• Molecular Formular: C4H5ClO2S
• Molecular Mass: 152.5993
• Monoisotopic Mass: 151.96987808
• SMILES: S1(=O)(=O)C=CC(C1)Cl
• Canonical SMILES: ClC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C4H5ClO2S/c5-4-1-2-8(6,7)3-4/h1-2,4H,3H2
• InChIKey: MSWJZKFRTYHAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-chloro-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-chloro-2,3-dihydrothiophene 1,1-dioxide; 3-Chloro-2,3-dihydro-thiophene 1,1-dioxide

Database IDs

• CAS Number: 42925-42-8
• MDL Number: MFCD00462448
• PubChem SID: 162099040
• PubChem CID: 254019

CALCULATED PROPERTIES

• Acid pKa: 13.086876
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.06773684
• LogD (pH = 7.4): -0.06773773
• Log P: -0.067736834
• Molar Refractivity: 31.7734 cm^3
• Polarizability: 13.256671 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0030

Product Information

• Purity: 95+%