methyl 5-(chlorosulfonyl)-4-methoxythiophene-2-carboxylate

• ChemBase ID: 286608
• Molecular Formular: C7H7ClO5S2
• Molecular Mass: 270.71048
• Monoisotopic Mass: 269.942343
• SMILES: c1(S(=O)(=O)Cl)sc(cc1OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(s1)S(=O)(=O)Cl)OC
• InChI: InChI=1S/C7H7ClO5S2/c1-12-4-3-5(6(9)13-2)14-7(4)15(8,10)11/h3H,1-2H3
• InChIKey: NTXBRHJWMUYOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-4-methoxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-4-methoxythiophene-2-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)-4-methoxythiophene-2-carboxylate

Database IDs

• MDL Number: MFCD22056503
• PubChem SID: 180672139
• PubChem CID: 73994901

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8442318
• LogD (pH = 7.4): 1.8442318
• Log P: 1.8442318
• Molar Refractivity: 54.7905 cm^3
• Polarizability: 22.353651 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.026

Product Information

• Purity: 95%