3-chloro-4-methanesulfonylthiophene-2-carbonyl chloride

• ChemBase ID: 88437
• Molecular Formular: C6H4Cl2O3S2
• Molecular Mass: 259.13016
• Monoisotopic Mass: 257.89789135
• SMILES: s1cc(S(=O)(=O)C)c(c1C(=O)Cl)Cl
• Canonical SMILES: ClC(=O)c1scc(c1Cl)S(=O)(=O)C
• InChI: InChI=1S/C6H4Cl2O3S2/c1-13(10,11)3-2-12-5(4(3)7)6(8)9/h2H,1H3
• InChIKey: XXPNDZHWWJGGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methanesulfonylthiophene-2-carbonyl chloride
• IUPAC Traditional name: 3-chloro-4-methanesulfonylthiophene-2-carbonyl chloride
• Synonyms: 3-chloro-4-(methylsulfonyl)thiophene-2-carbonyl chloride; 3-Chloro-4-(methylsulphonyl)thiophene-2-carbonyl chloride

Database IDs

• CAS Number: 175201-87-3
• MDL Number: MFCD00174300
• PubChem SID: 162075394
• PubChem CID: 2735775

CALCULATED PROPERTIES

• Acid pKa: 19.06618
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.521393
• LogD (pH = 7.4): 1.521393
• Log P: 1.521393
• Molar Refractivity: 52.871 cm^3
• Polarizability: 21.014223 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%