ethyl 3-(dimethylamino)-2-methanesulfonylprop-2-enoate

• ChemBase ID: 61752
• Molecular Formular: C8H15NO4S
• Molecular Mass: 221.274
• Monoisotopic Mass: 221.07217897
• SMILES: C(=C\N(C)C)(\S(=O)(=O)C)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/N(C)C)/S(=O)(=O)C
• InChI: InChI=1S/C8H15NO4S/c1-5-13-8(10)7(6-9(2)3)14(4,11)12/h6H,5H2,1-4H3/b7-6-
• InChIKey: UTVQCCZJZHIKOI-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(dimethylamino)-2-methanesulfonylprop-2-enoate; ethyl (2Z)-3-(dimethylamino)-2-methanesulfonylprop-2-enoate
• IUPAC Traditional name: ethyl 3-(dimethylamino)-2-methanesulfonylprop-2-enoate; ethyl (2Z)-3-(dimethylamino)-2-methanesulfonylprop-2-enoate
• Synonyms: ethyl 3-(dimethylamino)-2-methanesulfonylprop-2-enoate; Ethyl 3-(dimethylamino)-2-methanesulfonyl-prop-2-enoate

Database IDs

• MDL Number: MFCD20444438
• PubChem SID: 162027493
• PubChem CID: 22714262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.51785684
• LogD (pH = 7.4): -0.51776737
• Log P: -0.51776624
• Molar Refractivity: 54.5037 cm^3
• Polarizability: 21.393724 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C; 57-59°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%