methyl 2-[5-(chlorosulfonyl)thiophen-2-yl]acetate

• ChemBase ID: 263649
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: S(=O)(=O)(c1sc(CC(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)Cc1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C7H7ClO4S2/c1-12-6(9)4-5-2-3-7(13-5)14(8,10)11/h2-3H,4H2,1H3
• InChIKey: ZYFGTPJNAPQGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(chlorosulfonyl)thiophen-2-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(chlorosulfonyl)thiophen-2-yl]acetate
• Synonyms: methyl 2-[5-(chlorosulfonyl)thiophen-2-yl]acetate

Database IDs

• MDL Number: MFCD12169467
• PubChem SID: 164319559
• PubChem CID: 43436732

CALCULATED PROPERTIES

• Acid pKa: 19.862106
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7820685
• LogD (pH = 7.4): 1.7820685
• Log P: 1.7820685
• Molar Refractivity: 52.3787 cm^3
• Polarizability: 21.597754 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): -0.506

Product Information

• Purity: 95%