3-chloro-4-hydroxy-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 73462
• Molecular Formular: C4H7ClO3S
• Molecular Mass: 170.61458
• Monoisotopic Mass: 169.98044276
• SMILES: S1(=O)(=O)CC(C(C1)O)Cl
• Canonical SMILES: ClC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C4H7ClO3S/c5-3-1-9(7,8)2-4(3)6/h3-4,6H,1-2H2
• InChIKey: OIPVZGSYIJYEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-chloro-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-chloro-4-hydroxy-1$l^{6}-thiolane-1,1-dione; 3-chloro-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: 3-Chloro-4-hydroxytetrahydrothiophene 1,1-dioxide; (3S,4R)-4-Chloro-1,1-dioxo-tetrahydro-1(6-thiophen-3-ol; 3-chloro-4-hydroxy-1$l^{6}-thiolane-1,1-dione

Database IDs

• CAS Number: 49592-61-2
• MDL Number: MFCD00005486
• PubChem SID: 162038382
• PubChem CID: 97760

CALCULATED PROPERTIES

• Acid pKa: 13.311522
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0741963
• LogD (pH = 7.4): -1.0741968
• Log P: -1.0741963
• Molar Refractivity: 32.5468 cm^3
• Polarizability: 14.22087 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C; 164 - 166°C
• Partition Coefficient: -0.8
• Hydrophobicity(logP): -1.291

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%