methyl 3-hydrazinyl-4-(propane-1-sulfonyl)thiophene-2-carboxylate

• ChemBase ID: 82496
• Molecular Formular: C9H14N2O4S2
• Molecular Mass: 278.34846
• Monoisotopic Mass: 278.03949894
• SMILES: S(=O)(=O)(c1csc(c1NN)C(=O)OC)CCC
• Canonical SMILES: CCCS(=O)(=O)c1csc(c1NN)C(=O)OC
• InChI: InChI=1S/C9H14N2O4S2/c1-3-4-17(13,14)6-5-16-8(7(6)11-10)9(12)15-2/h5,11H,3-4,10H2,1-2H3
• InChIKey: DVMSFDDLDDIIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydrazinyl-4-(propane-1-sulfonyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-hydrazinyl-4-(propane-1-sulfonyl)thiophene-2-carboxylate
• Synonyms: methyl 3-hydrazino-4-(propylsulphonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 175202-01-4
• MDL Number: MFCD00067971
• PubChem SID: 162069615
• PubChem CID: 2778652

CALCULATED PROPERTIES

• Acid pKa: 16.725832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7981867
• LogD (pH = 7.4): 1.8023262
• Log P: 1.8030748
• Molar Refractivity: 67.8731 cm^3
• Polarizability: 25.816916 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true