2-methyl-N-(prop-2-en-1-yl)propane-2-sulfonamide

• ChemBase ID: 246734
• Molecular Formular: C7H15NO2S
• Molecular Mass: 177.2645
• Monoisotopic Mass: 177.08234973
• SMILES: S(=O)(=O)(C(C)(C)C)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C7H15NO2S/c1-5-6-8-11(9,10)7(2,3)4/h5,8H,1,6H2,2-4H3
• InChIKey: AHPGOTXJZHNUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(prop-2-en-1-yl)propane-2-sulfonamide
• IUPAC Traditional name: 2-methyl-N-(prop-2-en-1-yl)propane-2-sulfonamide
• Synonyms: 2-methyl-N-(prop-2-en-1-yl)propane-2-sulfonamide

Database IDs

• MDL Number: MFCD20366535
• PubChem SID: 164302644
• PubChem CID: 64592118

CALCULATED PROPERTIES

• Acid pKa: 12.457363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9302036
• LogD (pH = 7.4): 0.9302003
• Log P: 0.9302037
• Molar Refractivity: 46.3033 cm^3
• Polarizability: 18.705473 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%