(3S,4R)-3-(benzenesulfonyl)-4-chloro-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 82728
• Molecular Formular: C10H11ClO4S2
• Molecular Mass: 294.77494
• Monoisotopic Mass: 293.97872851
• SMILES: S1(=O)(=O)C[C@H](S(=O)(=O)c2ccccc2)[C@@H](C1)Cl
• Canonical SMILES: Cl[C@@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C10H11ClO4S2/c11-9-6-16(12,13)7-10(9)17(14,15)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10+/m1/s1
• InChIKey: DPAIRKUUQGESTH-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-(benzenesulfonyl)-4-chloro-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4R)-3-(benzenesulfonyl)-4-chloro-1$l^{6}-thiolane-1,1-dione
• Synonyms: 3-chloro-4-(phenylsulphonyl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD00097203
• PubChem SID: 162069847
• PubChem CID: 7034756

CALCULATED PROPERTIES

• Acid pKa: 16.242481
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.56231356
• LogD (pH = 7.4): 0.56231356
• Log P: 0.56231356
• Molar Refractivity: 63.9743 cm^3
• Polarizability: 27.237165 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true