N'-(2-methanesulfonylethyl)(tert-butoxy)carbohydrazide

• ChemBase ID: 274980
• Molecular Formular: C8H18N2O4S
• Molecular Mass: 238.30452
• Monoisotopic Mass: 238.09872807
• SMILES: S(=O)(=O)(CCNNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NNCCS(=O)(=O)C
• InChI: InChI=1S/C8H18N2O4S/c1-8(2,3)14-7(11)10-9-5-6-15(4,12)13/h9H,5-6H2,1-4H3,(H,10,11)
• InChIKey: ILGCSCGCMYIULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-methanesulfonylethyl)(tert-butoxy)carbohydrazide
• IUPAC Traditional name: N'-(2-methanesulfonylethyl)tert-butoxycarbohydrazide
• Synonyms: (tert-butoxy)-N'-(2-methanesulfonylethyl)carbohydrazide

Database IDs

• MDL Number: MFCD18917280
• PubChem SID: 164330890
• PubChem CID: 10799959

CALCULATED PROPERTIES

• Acid pKa: 12.225261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.75034785
• LogD (pH = 7.4): -0.75015295
• Log P: -0.75014466
• Molar Refractivity: 66.7741 cm^3
• Polarizability: 23.079218 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): -0.618

Product Information

• Purity: 95%