3-chloro-4-(propane-2-sulfonyl)thiophene-2-carbonyl chloride

• ChemBase ID: 82526
• Molecular Formular: C8H8Cl2O3S2
• Molecular Mass: 287.18332
• Monoisotopic Mass: 285.92919148
• SMILES: S(=O)(=O)(c1csc(c1Cl)C(=O)Cl)C(C)C
• Canonical SMILES: ClC(=O)c1scc(c1Cl)S(=O)(=O)C(C)C
• InChI: InChI=1S/C8H8Cl2O3S2/c1-4(2)15(12,13)5-3-14-7(6(5)9)8(10)11/h3-4H,1-2H3
• InChIKey: IECIGDCEDBXRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(propane-2-sulfonyl)thiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-4-(propane-2-sulfonyl)thiophene-2-carbonyl chloride
• Synonyms: 3-chloro-4-(isopropylsulphonyl)thiophene-2-carbonyl chloride

Database IDs

• CAS Number: 175202-28-5
• MDL Number: MFCD00084960
• PubChem SID: 162069645
• PubChem CID: 2778695

CALCULATED PROPERTIES

• Acid pKa: 19.195593
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5991545
• LogD (pH = 7.4): 2.5991545
• Log P: 2.5991545
• Molar Refractivity: 61.8724 cm^3
• Polarizability: 24.62069 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true