1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride

• ChemBase ID: 18205
• Molecular Formular: C4H5ClO4S2
• Molecular Mass: 216.6631
• Monoisotopic Mass: 215.93177832
• SMILES: S(=O)(=O)(C1=CCS(=O)(=O)C1)Cl
• Canonical SMILES: O=S1(=O)CC=C(C1)S(=O)(=O)Cl
• InChI: InChI=1S/C4H5ClO4S2/c5-11(8,9)4-1-2-10(6,7)3-4/h1H,2-3H2
• InChIKey: CMQNDSUSUMJBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride; 1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonyl chloride
• IUPAC Traditional name: 1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride; 1,1-dioxo-2,5-dihydro-1λ^6-thiophene-3-sulfonyl chloride
• Synonyms: 1,1-Dioxo-2,5-dihydro-1H-1lambda*6*-thiophene-3-sulfonyl chloride; 2,5-Dihydro-1,1-dioxo-1H-thiophene-3-sulphonyl chloride; 1,1-dioxo-2,5-dihydro-1$l^{6}-thiophene-3-sulfonyl chloride; 2,5-dihydrothiophene-3-sulfonyl chloride 1,1-dioxide

Database IDs

• CAS Number: 112161-61-2
• MDL Number: MFCD00196002
• PubChem SID: 160981512
• PubChem CID: 2772264

CALCULATED PROPERTIES

• Acid pKa: 11.226495
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0618819
• LogD (pH = 7.4): -1.0619458
• Log P: -1.0618812
• Molar Refractivity: 42.4086 cm^3
• Polarizability: 17.670628 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.029
• Hydrophobicity(logP): -2.588

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%