methyl 3-iodo-4-(propane-2-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 82466
• Molecular Formular: C9H11IO4S2
• Molecular Mass: 374.21571
• Monoisotopic Mass: 373.91434883
• SMILES: S(=O)(=O)(c1csc(c1I)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)c1scc(c1I)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H11IO4S2/c1-5(2)16(12,13)6-4-15-8(7(6)10)9(11)14-3/h4-5H,1-3H3
• InChIKey: OSLCIKKTUQNBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodo-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-iodo-4-(propane-2-sulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 3-iodo-4-(isopropylsulphonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175201-88-4
• MDL Number: MFCD00067948
• PubChem SID: 162069585
• PubChem CID: 2778605

CALCULATED PROPERTIES

• Acid pKa: 19.059944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7366185
• LogD (pH = 7.4): 2.7366185
• Log P: 2.7366185
• Molar Refractivity: 71.3407 cm^3
• Polarizability: 28.625097 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true