3-chloro-2,5-dihydro-1$l^{6}-thiophene-1,1-dione

• ChemBase ID: 73939
• Molecular Formular: C4H5ClO2S
• Molecular Mass: 152.5993
• Monoisotopic Mass: 151.96987808
• SMILES: S1(=O)(=O)CC=C(C1)Cl
• Canonical SMILES: ClC1=CCS(=O)(=O)C1
• InChI: InChI=1S/C4H5ClO2S/c5-4-1-2-8(6,7)3-4/h1H,2-3H2
• InChIKey: ZYILUGIWXXXVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5-dihydro-1$l^{6}-thiophene-1,1-dione; 3-chloro-2,5-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-chloro-2,5-dihydro-1$l^{6}-thiophene-1,1-dione; 3-chloro-2,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-Chloro-3-thiolene 1,1-dioxide; 3-Chloro-2,5-dihydro-thiophene 1,1-dioxide; 3-chloro-2,5-dihydro-1$l^{6}-thiophene-1,1-dione

Database IDs

• CAS Number: 7311-87-7
• MDL Number: MFCD00154884
• PubChem SID: 162038858
• PubChem CID: 1241423

CALCULATED PROPERTIES

• Acid pKa: 14.519715
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4041395
• LogD (pH = 7.4): -0.40413952
• Log P: -0.4041395
• Molar Refractivity: 33.0192 cm^3
• Polarizability: 13.264762 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C; 99 - 101°C
• Partition Coefficient: 0.413
• Hydrophobicity(logP): -0.395

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%