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

• ChemBase ID: 83180
• Molecular Formular: C7H7ClO4S2
• Molecular Mass: 254.71108
• Monoisotopic Mass: 253.94742838
• SMILES: S(=O)(=O)(c1c(cc(s1)C(=O)OC)C)Cl
• Canonical SMILES: COC(=O)c1cc(c(s1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H7ClO4S2/c1-4-3-5(6(9)12-2)13-7(4)14(8,10)11/h3H,1-2H3
• InChIKey: YWBXGHFHMHUSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(chlorosulfonyl)-4-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(chlorosulfonyl)-4-methylthiophene-2-carboxylate
• Synonyms: methyl 5-(chlorosulfonyl)-4-methyl-2-thiophenecarboxylate; methyl 5-(chlorosulphonyl)-4-methyl-2-thiophenecarboxylate

Database IDs

• CAS Number: 423768-46-1
• MDL Number: MFCD03407367
• PubChem SID: 162070299
• PubChem CID: 2779815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5153246
• LogD (pH = 7.4): 2.5153246
• Log P: 2.5153246
• Molar Refractivity: 53.3685 cm^3
• Polarizability: 21.518549 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%