methyl 5-(chlorosulfonyl)thiophene-2-carboxylate

• ChemBase ID: 252428
• Molecular Formular: C6H5ClO4S2
• Molecular Mass: 240.6845
• Monoisotopic Mass: 239.93177832
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1ccc(s1)S(=O)(=O)Cl
• InChI: InChI=1S/C6H5ClO4S2/c1-11-6(8)4-2-3-5(12-4)13(7,9)10/h2-3H,1H3
• InChIKey: ZYROAJKOQOLJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 69816-03-1
• MDL Number: MFCD10485864
• PubChem SID: 164308338
• PubChem CID: 13425717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.001903
• LogD (pH = 7.4): 2.001903
• Log P: 2.001903
• Molar Refractivity: 48.3273 cm^3
• Polarizability: 19.792618 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.139

Product Information

• Purity: 95%; 98%