4-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)benzene-1-sulfonyl chloride

• ChemBase ID: 268494
• Molecular Formular: C9H10ClNO4S2
• Molecular Mass: 295.763
• Monoisotopic Mass: 294.97397749
• SMILES: S1(=O)(=O)N(c2ccc(S(=O)(=O)Cl)cc2)CCC1
• Canonical SMILES: O=S1(=O)CCCN1c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C9H10ClNO4S2/c10-17(14,15)9-4-2-8(3-5-9)11-6-1-7-16(11,12)13/h2-5H,1,6-7H2
• InChIKey: NBMRNUHOCZZUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)benzenesulfonyl chloride
• Synonyms: 4-(1,1-dioxidoisothiazolidin-2-yl)benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD16622133
• PubChem SID: 164324404
• PubChem CID: 47003334

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5569881
• LogD (pH = 7.4): 0.5569881
• Log P: 0.5569881
• Molar Refractivity: 64.8523 cm^3
• Polarizability: 26.629969 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.88

Product Information

• Purity: 95%